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COMGENEX-ZINC06774584

 MMsINC code: MMs01206642
Type: Neutral
Formula: C21H17ClN4OS
SMILES:   Clc1ccccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1sccc1
InChI:   InChI=1/C21H17ClN4OS/c22-16-8-3-1-6-14(16)21(27)24-12-11-23-19-15-7-2-4-9-17(15)25-20(26-19)18-10-5-13-28-18/h1-10,13H,11-12H2,(H,24,27)(H,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.913 g/mol  logS: -7.22511  SlogP: 4.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003284  Sterimol/B1: 2.37419  Sterimol/B2: 2.37627  Sterimol/B3: 2.56429
  Sterimol/B4: 11.2762  Sterimol/L: 18.244 
 
 Surface and Volume Properties
  Accessible surface: 675.677  Positive charged surface: 333.28  Negative charged surface: 336.861  Volume: 368.875
  Hydrophobic surface: 599.09  Hydrophilic surface: 76.587
 
 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.