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OAKWOOD-ZINC04254665

 MMsINC code: MMs02550200
Type: Neutral
Formula: C7H3Cl3OS
SMILES:   Clc1cc(Cl)ccc1SC(Cl)=O
InChI:   InChI=1/C7H3Cl3OS/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.525 g/mol  logS: -5.08341  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736444  Sterimol/B1: 2.68267  Sterimol/B2: 3.13104  Sterimol/B3: 3.28127
  Sterimol/B4: 5.59832  Sterimol/L: 12.5738 
 
 Surface and Volume Properties
  Accessible surface: 378.59  Positive charged surface: 75.1213  Negative charged surface: 303.469  Volume: 173.625
  Hydrophobic surface: 238.294  Hydrophilic surface: 140.296
 
 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.