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ASINEX-ZINC01367608

 MMsINC code: MMs00249567
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NC(C)(C)C)c1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3OS/c1-14-9-11-15(12-10-14)19-22-17-8-6-5-7-16(17)20(23-19)26-13-18(25)24-21(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.78086  SlogP: 4.61202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279505  Sterimol/B1: 2.10319  Sterimol/B2: 3.622  Sterimol/B3: 3.6266
  Sterimol/B4: 12.8848  Sterimol/L: 15.6736 
 
 Surface and Volume Properties
  Accessible surface: 657.396  Positive charged surface: 385.58  Negative charged surface: 261.195  Volume: 365
  Hydrophobic surface: 518.468  Hydrophilic surface: 138.928
 
 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.