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PUBCHEM-ZINC06475735

 MMsINC code: MMs03755572
Type: Neutral
Formula: C14H10Cl2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)CSc1ccccc1
InChI:   InChI=1/C14H10Cl2OS/c15-10-6-7-12(13(16)8-10)14(17)9-18-11-4-2-1-3-5-11/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.205 g/mol  logS: -5.97411  SlogP: 4.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0038716  Sterimol/B1: 2.37197  Sterimol/B2: 2.37813  Sterimol/B3: 3.21318
  Sterimol/B4: 5.90936  Sterimol/L: 16.1501 
 
 Surface and Volume Properties
  Accessible surface: 498.351  Positive charged surface: 188.467  Negative charged surface: 309.884  Volume: 257.875
  Hydrophobic surface: 439.94  Hydrophilic surface: 58.411
 
 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.