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APOLLO-ZINC00404113

 MMsINC code: MMs00048824
Type: Neutral
Formula: C7H6Cl2S
SMILES:   Clc1cc(SC)cc(Cl)c1
InChI:   InChI=1/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.097 g/mol  logS: -3.87486  SlogP: 3.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192932  Sterimol/B1: 2.37429  Sterimol/B2: 2.3761  Sterimol/B3: 3.80967
  Sterimol/B4: 5.30503  Sterimol/L: 11.1704 
 
 Surface and Volume Properties
  Accessible surface: 354.246  Positive charged surface: 107.515  Negative charged surface: 246.731  Volume: 159.75
  Hydrophobic surface: 311.643  Hydrophilic surface: 42.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.