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ASINEX-ZINC01064526

MMsINC code: MMs00228363

Type: Neutral
Formula: C18H17N3O3S
SMILES:   S(C)c1nc2c(n1CC(=O)Nc1ccccc1C(OC)=O)cccc2
InChI:   InChI=1/C18H17N3O3S/c1-24-17(23)12-7-3-4-8-13(12)19-16(22)11-21-15-10-6-5-9-14(15)20-18(21)25-2/h3-10H,11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -5.69989  SlogP: 3.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119894  Sterimol/B1: 2.63924  Sterimol/B2: 3.37541  Sterimol/B3: 5.26181
  Sterimol/B4: 8.00931  Sterimol/L: 15.515 
 
 Surface and Volume Properties
  Accessible surface: 613.359  Positive charged surface: 380.801  Negative charged surface: 232.558  Volume: 327.75
  Hydrophobic surface: 504.446  Hydrophilic surface: 108.913
 
 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.