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ENAMINE-ZINC06657442

 MMsINC code: MMs01694609
Type: Neutral
Formula: C13H9Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c([nH]nc2)cc1
InChI:   InChI=1/C13H9Cl2N3O2S/c14-9-1-3-11(15)13(6-9)21(19,20)18-10-2-4-12-8(5-10)7-16-17-12/h1-7,18H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.206 g/mol  logS: -4.79802  SlogP: 3.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107356  Sterimol/B1: 3.6964  Sterimol/B2: 4.21377  Sterimol/B3: 4.59357
  Sterimol/B4: 5.30414  Sterimol/L: 13.0247 
 
 Surface and Volume Properties
  Accessible surface: 493.398  Positive charged surface: 197.828  Negative charged surface: 289.875  Volume: 266.25
  Hydrophobic surface: 355.979  Hydrophilic surface: 137.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.