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CHEMBRIDGE-ZINC00171609

 MMsINC code: MMs00592896
Type: Neutral
Formula: C11H7ClO2S
SMILES:   Clc1ccc(OC(=O)c2sccc2)cc1
InChI:   InChI=1/C11H7ClO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.694 g/mol  logS: -4.0399  SlogP: 3.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512169  Sterimol/B1: 2.76484  Sterimol/B2: 3.33483  Sterimol/B3: 3.87899
  Sterimol/B4: 3.90614  Sterimol/L: 14.7856 
 
 Surface and Volume Properties
  Accessible surface: 431.907  Positive charged surface: 160.57  Negative charged surface: 271.337  Volume: 202.125
  Hydrophobic surface: 396.85  Hydrophilic surface: 35.057
 
 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.