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CHEMDIV-ZINC04668338

 MMsINC code: MMs00940600
Type: Neutral
Formula: C10H12ClNO2S
SMILES:   Clc1ccccc1CSCC(N)C(O)=O
InChI:   InChI=1/C10H12ClNO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.73 g/mol  logS: -2.77181  SlogP: 2.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606938  Sterimol/B1: 2.52725  Sterimol/B2: 2.59827  Sterimol/B3: 3.90697
  Sterimol/B4: 5.52415  Sterimol/L: 14.3952 
 
 Surface and Volume Properties
  Accessible surface: 455.865  Positive charged surface: 246.563  Negative charged surface: 209.303  Volume: 217
  Hydrophobic surface: 282.396  Hydrophilic surface: 173.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.