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PUBCHEM-ZINC06019571

 MMsINC code: MMs03494876
Type: Neutral
Formula: C13H8Cl4O2S
SMILES:   Clc1c(cc(Cl)cc1S(=O)(=O)C)-c1ccc(Cl)cc1Cl
InChI:   InChI=1/C13H8Cl4O2S/c1-20(18,19)12-6-8(15)4-10(13(12)17)9-3-2-7(14)5-11(9)16/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.083 g/mol  logS: -6.88911  SlogP: 5.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966231  Sterimol/B1: 2.15948  Sterimol/B2: 3.6269  Sterimol/B3: 4.25091
  Sterimol/B4: 8.08543  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 504.686  Positive charged surface: 142.79  Negative charged surface: 360.784  Volume: 277
  Hydrophobic surface: 442.62  Hydrophilic surface: 62.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.