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ASINEX-ZINC01342703

 MMsINC code: MMs00240472
Type: Neutral
Formula: C18H23N3OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C18H23N3OS/c1-2-8-16-19-15-10-5-4-9-14(15)18(20-16)23-13-17(22)21-11-6-3-7-12-21/h4-5,9-10H,2-3,6-8,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -4.99709  SlogP: 3.68687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391172  Sterimol/B1: 2.00026  Sterimol/B2: 2.72827  Sterimol/B3: 3.73581
  Sterimol/B4: 10.7199  Sterimol/L: 16.2762 
 
 Surface and Volume Properties
  Accessible surface: 606.103  Positive charged surface: 412.272  Negative charged surface: 188.652  Volume: 325.375
  Hydrophobic surface: 497.248  Hydrophilic surface: 108.855
 
 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.