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ASINEX-ZINC04967115

 MMsINC code: MMs00415951
Type: Neutral
Formula: C20H25ClN4OS
SMILES:   Clc1ccc(cc1)-c1nc(sc1)N1CCN(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H25ClN4OS/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h6-9,14,17H,1-5,10-13H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=89.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.966 g/mol  logS: -5.44091  SlogP: 4.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534394  Sterimol/B1: 3.30222  Sterimol/B2: 4.95797  Sterimol/B3: 5.02325
  Sterimol/B4: 5.14198  Sterimol/L: 20.6164 
 
 Surface and Volume Properties
  Accessible surface: 672.421  Positive charged surface: 422.095  Negative charged surface: 250.326  Volume: 377.125
  Hydrophobic surface: 615.581  Hydrophilic surface: 56.84
 
 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.