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ASINEX-ZINC04967879

 MMsINC code: MMs00416755
Type: Neutral
Formula: C20H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(SCC(=O)N2CC(=O)Nc3c2cccc3)ncc1
InChI:   InChI=1/C20H15ClN4O2S/c21-14-7-5-13(6-8-14)15-9-10-22-20(24-15)28-12-19(27)25-11-18(26)23-16-3-1-2-4-17(16)25/h1-10H,11-12H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=97.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.885 g/mol  logS: -7.28172  SlogP: 3.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953245  Sterimol/B1: 2.66244  Sterimol/B2: 2.98798  Sterimol/B3: 3.22337
  Sterimol/B4: 6.84296  Sterimol/L: 21.2313 
 
 Surface and Volume Properties
  Accessible surface: 658.919  Positive charged surface: 332.118  Negative charged surface: 321.059  Volume: 357.625
  Hydrophobic surface: 491.315  Hydrophilic surface: 167.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.