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ENAMINE-ZINC03515774

 MMsINC code: MMs01485960
Type: Neutral
Formula: C12H9ClOS2
SMILES:   Clc1ccc(SCC(=O)c2sccc2)cc1
InChI:   InChI=1/C12H9ClOS2/c13-9-3-5-10(6-4-9)16-8-11(14)12-2-1-7-15-12/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -5.04649  SlogP: 4.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00443851  Sterimol/B1: 2.3745  Sterimol/B2: 2.3756  Sterimol/B3: 3.8147
  Sterimol/B4: 4.22316  Sterimol/L: 15.9085 
 
 Surface and Volume Properties
  Accessible surface: 467.841  Positive charged surface: 170.182  Negative charged surface: 297.659  Volume: 231.625
  Hydrophobic surface: 400.85  Hydrophilic surface: 66.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.