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IFLAB-ZINC01671470

 MMsINC code: MMs01985237
Type: Neutral
Formula: C12H8Cl2O2S2
SMILES:   Clc1ccc(S(Sc2ccc(Cl)cc2)(=O)=O)cc1
InChI:   InChI=1/C12H8Cl2O2S2/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.232 g/mol  logS: -5.92181  SlogP: 4.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117284  Sterimol/B1: 2.18113  Sterimol/B2: 4.27569  Sterimol/B3: 4.58387
  Sterimol/B4: 5.65465  Sterimol/L: 13.163 
 
 Surface and Volume Properties
  Accessible surface: 471.706  Positive charged surface: 146.446  Negative charged surface: 325.26  Volume: 252.125
  Hydrophobic surface: 379.482  Hydrophilic surface: 92.224
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.