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ASINEX-ZINC01342478

 MMsINC code: MMs00240387
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C22H25N3OS/c1-22(2,3)21-24-18-12-8-7-11-17(18)20(25-21)27-15-19(26)23-14-13-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.06662  SlogP: 4.37827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354418  Sterimol/B1: 2.37489  Sterimol/B2: 2.6343  Sterimol/B3: 4.87435
  Sterimol/B4: 9.33213  Sterimol/L: 20.052 
 
 Surface and Volume Properties
  Accessible surface: 698.958  Positive charged surface: 421.323  Negative charged surface: 272.1  Volume: 384
  Hydrophobic surface: 550.648  Hydrophilic surface: 148.31
 
 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.