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ASINEX-ZINC01332567

 MMsINC code: MMs00237980
Type: Neutral
Formula: C18H23N3OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C18H23N3OS/c1-3-16-19-15-7-5-4-6-14(15)18(20-16)23-12-17(22)21-10-8-13(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -4.99709  SlogP: 3.54277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418778  Sterimol/B1: 2.48553  Sterimol/B2: 2.53854  Sterimol/B3: 4.59898
  Sterimol/B4: 8.9138  Sterimol/L: 17.6054 
 
 Surface and Volume Properties
  Accessible surface: 598.478  Positive charged surface: 402.627  Negative charged surface: 190.672  Volume: 324.75
  Hydrophobic surface: 470.33  Hydrophilic surface: 128.148
 
 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.