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NCID-ZINC01604847

 MMsINC code: MMs02257213
Type: Neutral
Formula: C7H3Cl3OS
SMILES:   Clc1cc(Cl)ccc1OC(Cl)=S
InChI:   InChI=1/C7H3Cl3OS/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.525 g/mol  logS: -5.27414  SlogP: 3.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071588  Sterimol/B1: 2.53907  Sterimol/B2: 2.58739  Sterimol/B3: 4.1276
  Sterimol/B4: 5.73675  Sterimol/L: 12.3672 
 
 Surface and Volume Properties
  Accessible surface: 376.163  Positive charged surface: 73.7503  Negative charged surface: 302.413  Volume: 175.875
  Hydrophobic surface: 238.036  Hydrophilic surface: 138.127
 
 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.