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ASINEX-ZINC01342575

 MMsINC code: MMs00240432
Type: Neutral
Formula: C19H23N3OS
SMILES:   S(CC(=O)NC1CC1)c1nc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C19H23N3OS/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/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -6.03148  SlogP: 4.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654302  Sterimol/B1: 2.56413  Sterimol/B2: 3.62487  Sterimol/B3: 3.62973
  Sterimol/B4: 11.3501  Sterimol/L: 15.948 
 
 Surface and Volume Properties
  Accessible surface: 624.916  Positive charged surface: 407.83  Negative charged surface: 211.551  Volume: 337
  Hydrophobic surface: 480.08  Hydrophilic surface: 144.836
 
 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.