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ASINEX-ZINC04966942

 MMsINC code: MMs00415767
Type: Neutral
Formula: C19H17N3OS
SMILES:   S(CC(=O)NC1CC1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C19H17N3OS/c23-17(20-14-10-11-14)12-24-19-15-8-4-5-9-16(15)21-18(22-19)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -6.87769  SlogP: 3.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143525  Sterimol/B1: 2.56416  Sterimol/B2: 2.70665  Sterimol/B3: 2.94114
  Sterimol/B4: 11.5798  Sterimol/L: 15.9161 
 
 Surface and Volume Properties
  Accessible surface: 605.287  Positive charged surface: 332.758  Negative charged surface: 261.458  Volume: 323
  Hydrophobic surface: 458.283  Hydrophilic surface: 147.004
 
 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.