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ASINEX-ZINC00803906

 MMsINC code: MMs00171596
Type: Neutral
Formula: C21H17ClN4OS
SMILES:   Clc1ccccc1CCNC(=O)c1sc2nc(ccc2c1N)-c1ccncc1
InChI:   InChI=1/C21H17ClN4OS/c22-16-4-2-1-3-13(16)9-12-25-20(27)19-18(23)15-5-6-17(26-21(15)28-19)14-7-10-24-11-8-14/h1-8,10-11H,9,12,23H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=85.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.913 g/mol  logS: -6.1123  SlogP: 4.56637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210606  Sterimol/B1: 2.41787  Sterimol/B2: 4.67822  Sterimol/B3: 5.805
  Sterimol/B4: 5.93136  Sterimol/L: 22.005 
 
 Surface and Volume Properties
  Accessible surface: 671.255  Positive charged surface: 362.18  Negative charged surface: 297.175  Volume: 366.625
  Hydrophobic surface: 548.785  Hydrophilic surface: 122.47
 
 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.