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CHEMBRIDGE-ZINC00477327

 MMsINC code: MMs00629743
Type: Neutral
Formula: C16H14ClN3S
SMILES:   Clc1ccccc1C1=NNC(=S)N1CCc1ccccc1
InChI:   InChI=1/C16H14ClN3S/c17-14-9-5-4-8-13(14)15-18-19-16(21)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.828 g/mol  logS: -5.62613  SlogP: 3.43437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113882  Sterimol/B1: 3.47169  Sterimol/B2: 4.20428  Sterimol/B3: 4.62427
  Sterimol/B4: 7.97225  Sterimol/L: 12.3597 
 
 Surface and Volume Properties
  Accessible surface: 520.819  Positive charged surface: 232.538  Negative charged surface: 288.281  Volume: 289.5
  Hydrophobic surface: 392.854  Hydrophilic surface: 127.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.