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ASINEX-ZINC01342596

 MMsINC code: MMs00240440
Type: Neutral
Formula: C23H25N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C23H25N3OS/c27-22(24-18-11-5-2-6-12-18)16-28-23-19-13-7-8-14-20(19)25-21(26-23)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=67.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.74554  SlogP: 4.76157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593104  Sterimol/B1: 2.21832  Sterimol/B2: 2.52614  Sterimol/B3: 5.22637
  Sterimol/B4: 11.1945  Sterimol/L: 17.6718 
 
 Surface and Volume Properties
  Accessible surface: 697.114  Positive charged surface: 447.313  Negative charged surface: 244.266  Volume: 387.5
  Hydrophobic surface: 604.317  Hydrophilic surface: 92.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.