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ASINEX-ZINC02074070

 MMsINC code: MMs00263333
Type: Neutral
Formula: C25H23N3OS
SMILES:   S(CC(=O)Nc1c(cc(cc1C)C)C)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C25H23N3OS/c1-16-13-17(2)23(18(3)14-16)27-22(29)15-30-25-20-11-7-8-12-21(20)26-24(28-25)19-9-5-4-6-10-19/h4-14H,15H2,1-3H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=113.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -8.94403  SlogP: 5.95286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436049  Sterimol/B1: 4.03945  Sterimol/B2: 4.55815  Sterimol/B3: 6.65378
  Sterimol/B4: 7.44031  Sterimol/L: 18.4424 
 
 Surface and Volume Properties
  Accessible surface: 716.575  Positive charged surface: 398.707  Negative charged surface: 307.342  Volume: 405.125
  Hydrophobic surface: 632.161  Hydrophilic surface: 84.414
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.