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PUBCHEM-ZINC06094058

 MMsINC code: MMs03540220
Type: Neutral
Formula: C12H6Cl2OS
SMILES:   Clc1cc2Sc3cc(Cl)ccc3Oc2cc1
InChI:   InChI=1/C12H6Cl2OS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.151 g/mol  logS: -5.65196  SlogP: 5.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00918089  Sterimol/B1: 2.36646  Sterimol/B2: 2.908  Sterimol/B3: 3.09861
  Sterimol/B4: 4.92163  Sterimol/L: 14.6458 
 
 Surface and Volume Properties
  Accessible surface: 432.269  Positive charged surface: 151.919  Negative charged surface: 280.351  Volume: 218.125
  Hydrophobic surface: 396.382  Hydrophilic surface: 35.887
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.