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Compound 113
  CheckMol                        TMF02:r0:m0
MF=C46H64N14O12S2 MW=1069.22
 74 77  0  4  0               999 V2000
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    2.2304    2.2976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4934    1.1824   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1747    2.8888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1632    7.8601   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
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    1.8407    9.3649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5874    7.4033   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
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   -8.5050   -3.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716   -3.6680   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    4.2727   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    2.3379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   10.3995   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.7026    8.4379   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.1557    5.6969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185   -5.1729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8352   -2.9022   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.9022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    5.7775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.8676   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.3802    9.9427   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.4782    7.2017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1654   -3.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -3.6412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.5912   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6852    2.8619   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.4954   10.9773   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630    8.2363   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9293    7.6854   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4955   -2.8753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -2.8753   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    0.1612   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5586    2.5663   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.8257   -3.6143   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5090   -1.3436   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -3.6143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    0.8733   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6449   -2.8484   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -5.1191   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  1  0  0
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 23 24  1  0  1  0  0
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 49 56 01  0  1  0  0
 68 72 01  0  1  0  0
M  END

Desmopressin

₹ 0.00 0.00

Chemical Name - Desmopressin
Mol Weight - 1069.23
Smiles - NC(CCC(C(NC(CC(N)=O)C(NC(CSSCCC(NC(Cc(cc1)ccc1O)C(NC1Cc2ccccc2)=O)=O)C(N(CCC2)C2C(NC(CCCN=C(N)N)C(NCC(N)=O)=O)=O)=O)=O)=O)NC1=O)=O

Property Name	Property Value
Mol Name	Desmopressin
Molweight	1069.23
Monoisotopic Mass	1068.42696
Clogp	-4.3088
Clogs	-5.057
H Acceptors	26
H Donors	13
Total Surface Area	792.59
Relative Psa	0.45818
Polar Surface Area	488.51
Druglikeness	9.2548
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36486
Molecular Flexibility	0.46847
Molecular Complexity	0.93789
Fragments	1
Non H Atoms	74
Non Ch Atoms	28
Electronegative Atoms	28
Stereo Centers	7
Rotatable Bonds	19
Rings Closures	4
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	25
Symmetric Atoms	5
Amides	11
Basic Nitrogens	1
Smiles	NC(CCC(C(NC(CC(N)=O)C(NC(CSSCCC(NC(Cc(cc1)ccc1O)C(NC1Cc2ccccc2)=O)=O)C(N(CCC2)C2C(NC(CCCN=C(N)N)C(NCC(N)=O)=O)=O)=O)=O)=O)NC1=O)=O
InChIKey
InChI	C46H64N14O12S2

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Desmopressin