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NCID-ZINC01608799

 MMsINC code: MMs02260189
Type: Neutral
Formula: C12H8Cl2O3S
SMILES:   Clc1cc(S(=O)c2cc(Cl)ccc2O)c(O)cc1
InChI:   InChI=1/C12H8Cl2O3S/c13-7-1-3-9(15)11(5-7)18(17)12-6-8(14)2-4-10(12)16/h1-6,15-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.165 g/mol  logS: -4.24359  SlogP: 3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146656  Sterimol/B1: 2.16538  Sterimol/B2: 4.61124  Sterimol/B3: 4.72868
  Sterimol/B4: 5.15181  Sterimol/L: 11.8321 
 
 Surface and Volume Properties
  Accessible surface: 457.808  Positive charged surface: 188.801  Negative charged surface: 269.007  Volume: 238.375
  Hydrophobic surface: 350.011  Hydrophilic surface: 107.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.