Chem N Acetyl S Benzyl L Cysteine Ncc

Compound 136
  CheckMol                        TMF02:r0:m0
MF=C12H15NO3S MW=253.32
 17 17  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    0.7579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5815    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.7934   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6407   -1.4684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8723    0.7816   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -1.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.0592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.2026   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1631    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -2.2026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.2026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -1.4329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1512   -1.4447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    0.8052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15 02  0  1  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 15 01  0  1  0  0
M  END

N-Acetyl-S-Benzyl-L-Cysteine

₹ 0.00 0.00

Chemical Name - N-Acetyl-S-Benzyl-L-Cysteine
Mol Weight - 253.321
Smiles - CC(N[C@@H](CSCc1ccccc1)C(O)=O)=O
InChI - BJUXDERNWYKSIQ-NSHDSACASA-N
InChIKey - InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

Property Name	Property Value
Mol Name	N-Acetyl-S-Benzyl-L-Cysteine
Molweight	253.321
Monoisotopic Mass	253.077264
Clogp	0.7773
Clogs	-2.56
H Acceptors	4
H Donors	2
Total Surface Area	196.34
Relative Psa	0.347
Polar Surface Area	91.7
Druglikeness	-8.3493
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64706
Molecular Flexibility	0.69633
Molecular Complexity	0.52698
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	2
Amides	1
Acidic Oxygens	1
Smiles	CC(N[C@@H](CSCc1ccccc1)C(O)=O)=O
InChIKey	InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChI	BJUXDERNWYKSIQ-NSHDSACASA-N

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N-Acetyl-S-Benzyl-L-Cysteine