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CHEMBRIDGE-ZINC01232323

 MMsINC code: MMs00692728
Type: Neutral
Formula: C10H6ClNOS2
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=S)NC/1=O
InChI:   InChI=1/C10H6ClNOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=44.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.749 g/mol  logS: -5.07823  SlogP: 2.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01316  Sterimol/B1: 2.56088  Sterimol/B2: 2.6506  Sterimol/B3: 2.75279
  Sterimol/B4: 6.17028  Sterimol/L: 13.7937 
 
 Surface and Volume Properties
  Accessible surface: 422.413  Positive charged surface: 139.72  Negative charged surface: 282.692  Volume: 205.5
  Hydrophobic surface: 235.125  Hydrophilic surface: 187.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.