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PUBCHEM-ZINC03122168

MMsINC code: MMs02996759

Type: Neutral
Formula: C12H8Cl2O3S
SMILES:   Clc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)18(15,16)17-12-4-2-1-3-11(12)14/h1-8H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.2245 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: 0.0977825  Sterimol/B1: 2.30925  Sterimol/B2: 2.69947  Sterimol/B3: 4.12019
  Sterimol/B4: 6.7491  Sterimol/L: 12.8321 
 
 Surface and Volume Properties
  Accessible surface: 451.446  Positive charged surface: 149.475  Negative charged surface: 301.971  Volume: 236.375
  Hydrophobic surface: 387.973  Hydrophilic surface: 63.473
 
 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.