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COMGENEX-ZINC06775126

 MMsINC code: MMs01207250
Type: Neutral
Formula: C21H17ClN4OS
SMILES:   Clc1cc2nc(nc(NCCNC(=O)c3sccc3)c2cc1)-c1ccccc1
InChI:   InChI=1/C21H17ClN4OS/c22-15-8-9-16-17(13-15)25-19(14-5-2-1-3-6-14)26-20(16)23-10-11-24-21(27)18-7-4-12-28-18/h1-9,12-13H,10-11H2,(H,24,27)(H,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.913 g/mol  logS: -7.40923  SlogP: 4.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00363613  Sterimol/B1: 2.3743  Sterimol/B2: 2.37584  Sterimol/B3: 2.5554
  Sterimol/B4: 11.6355  Sterimol/L: 18.7532 
 
 Surface and Volume Properties
  Accessible surface: 682.201  Positive charged surface: 319.059  Negative charged surface: 352.072  Volume: 372
  Hydrophobic surface: 594.439  Hydrophilic surface: 87.762
 
 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.