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OTAVA-ZINC02954231

 MMsINC code: MMs02581843
Type: Neutral
Formula: C12H8Cl2O3S
SMILES:   Clc1ccc(Cl)cc1S(Oc1ccccc1)(=O)=O
InChI:   InChI=1/C12H8Cl2O3S/c13-9-6-7-11(14)12(8-9)18(15,16)17-10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.165 g/mol  logS: -4.95079  SlogP: 3.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107752  Sterimol/B1: 2.71649  Sterimol/B2: 3.08931  Sterimol/B3: 4.206
  Sterimol/B4: 6.34025  Sterimol/L: 13.2298 
 
 Surface and Volume Properties
  Accessible surface: 441.548  Positive charged surface: 164.153  Negative charged surface: 277.395  Volume: 235.375
  Hydrophobic surface: 374.06  Hydrophilic surface: 67.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.