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ASINEX-ZINC01342907

 MMsINC code: MMs00240644
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C20H21N3OS/c1-14(2)19-22-17-11-7-6-10-16(17)20(23-19)25-13-18(24)21-12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.80338  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048391  Sterimol/B1: 2.3749  Sterimol/B2: 2.54264  Sterimol/B3: 4.87433
  Sterimol/B4: 8.61582  Sterimol/L: 18.6901 
 
 Surface and Volume Properties
  Accessible surface: 648.223  Positive charged surface: 379.473  Negative charged surface: 263.465  Volume: 349.75
  Hydrophobic surface: 501.534  Hydrophilic surface: 146.689
 
 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.