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ASINEX-ZINC04161678

 MMsINC code: MMs00312898
Type: Neutral
Formula: C23H25N3OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H25N3OS/c1-16-9-8-10-17(2)26(16)21(27)15-28-23-19-13-6-7-14-20(19)24-22(25-23)18-11-4-3-5-12-18/h3-7,11-14,16-17H,8-10,15H2,1-2H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -7.62789  SlogP: 5.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403225  Sterimol/B1: 2.25254  Sterimol/B2: 5.1925  Sterimol/B3: 6.23628
  Sterimol/B4: 7.80843  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 651.278  Positive charged surface: 387.468  Negative charged surface: 254.674  Volume: 385.875
  Hydrophobic surface: 540.44  Hydrophilic surface: 110.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.