Chem Sulfamethylisoxazole Dsrpl

Compound 338
  CheckMol                        TMF02:r0:m0
MF=C10H11N3O3S MW=253.28
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.3123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    1.3123   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -0.7330   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.7330   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5772    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3241   -2.2226   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7191    1.5251   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.5793   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.6975   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6363   -2.9555   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.1732    1.8443   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    4.9298    0.5438   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9486   -2.1871   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4076    0.4020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -2.9201   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9 02  0  1  0  0
  6 10 01  0  1  0  0
  7 11 01  0  1  0  0
  8 12 02  0  1  0  0
  9 13 01  0  1  0  0
 10 14 02  0  1  0  0
 11 15 02  0  1  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 15 01  0  1  0  0
 13 14 01  0  1  0  0
M  END

Sulfamethylisoxazole

₹ 0.00 0.00

Chemical Name - Sulfamethylisoxazole
Mol Weight - 253.281
Smiles - Cc1cc(NS(c(cc2)ccc2N)(=O)=O)no1

Property Name	Property Value
Mol Name	Sulfamethylisoxazole
Molweight	253.281
Monoisotopic Mass	253.052112
Clogp	0.441
Clogs	-3.015
H Acceptors	6
H Donors	2
Total Surface Area	182.29
Relative Psa	0.441
Polar Surface Area	106.6
Druglikeness	2.7731
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64706
Molecular Flexibility	0.50558
Molecular Complexity	0.68861
Fragments	1
Non H Atoms	17
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	2
Symmetric Atoms	3
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
Smiles	Cc1cc(NS(c(cc2)ccc2N)(=O)=O)no1
InChIKey	InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
InChI	JLKIGFTWXXRPMT-UHFFFAOYSA-N

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Sulfamethylisoxazole