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ASINEX-ZINC04860863

 MMsINC code: MMs00387563
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC(C)C)-c1ccoc1C
InChI:   InChI=1/C19H21N3O2S/c1-13(2)11-22-18(16-9-10-24-14(16)3)20-21-19(22)25-12-17(23)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -6.92823  SlogP: 4.74392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519196  Sterimol/B1: 2.39582  Sterimol/B2: 2.57401  Sterimol/B3: 5.18958
  Sterimol/B4: 8.58936  Sterimol/L: 18.1652 
 
 Surface and Volume Properties
  Accessible surface: 614.333  Positive charged surface: 332.357  Negative charged surface: 281.976  Volume: 346
  Hydrophobic surface: 475.424  Hydrophilic surface: 138.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.