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CHEMBRIDGE-ZINC01163942

 MMsINC code: MMs00676952
Type: Neutral
Formula: C17H12ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1sccn1
InChI:   InChI=1/C17H12ClN3O2S/c18-12-7-5-11(6-8-12)15(22)20-14-4-2-1-3-13(14)16(23)21-17-19-9-10-24-17/h1-10H,(H,20,22)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.821 g/mol  logS: -5.53052  SlogP: 4.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126637  Sterimol/B1: 2.55767  Sterimol/B2: 2.72155  Sterimol/B3: 2.74055
  Sterimol/B4: 10.2441  Sterimol/L: 15.9116 
 
 Surface and Volume Properties
  Accessible surface: 573.147  Positive charged surface: 272.366  Negative charged surface: 300.781  Volume: 307
  Hydrophobic surface: 485.781  Hydrophilic surface: 87.366
 
 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.