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PUBCHEM-ZINC05678766

 MMsINC code: MMs03345119
Type: Neutral
Formula: C13H10Cl2N2O2S
SMILES:   Clc1ccccc1\C=N\NS(=O)(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C13H10Cl2N2O2S/c14-11-5-7-12(8-6-11)20(18,19)17-16-9-10-3-1-2-4-13(10)15/h1-9,17H/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.207 g/mol  logS: -4.98122  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976977  Sterimol/B1: 2.88151  Sterimol/B2: 4.91965  Sterimol/B3: 5.01027
  Sterimol/B4: 5.18538  Sterimol/L: 13.7542 
 
 Surface and Volume Properties
  Accessible surface: 506.2  Positive charged surface: 213.359  Negative charged surface: 292.842  Volume: 267
  Hydrophobic surface: 398.545  Hydrophilic surface: 107.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.