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ASINEX-ZINC01368202

 MMsINC code: MMs00249853
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NC(C)C)c1nc(nc2c1cc(cc2)CC)-c1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-4-15-10-11-18-17(12-15)21(26-13-19(25)22-14(2)3)24-20(23-18)16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.96887  SlogP: 4.47587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313621  Sterimol/B1: 2.42127  Sterimol/B2: 2.50781  Sterimol/B3: 4.15102
  Sterimol/B4: 12.6013  Sterimol/L: 16.5375 
 
 Surface and Volume Properties
  Accessible surface: 679.352  Positive charged surface: 404.197  Negative charged surface: 262.18  Volume: 362.75
  Hydrophobic surface: 514.332  Hydrophilic surface: 165.02
 
 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.