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ASINEX-ZINC01342692

 MMsINC code: MMs00240466
Type: Neutral
Formula: C17H23N3OS
SMILES:   S(CC(=O)N(CC)CC)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C17H23N3OS/c1-4-9-15-18-14-11-8-7-10-13(14)17(19-15)22-12-16(21)20(5-2)6-3/h7-8,10-11H,4-6,9,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.89736  SlogP: 3.54277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478255  Sterimol/B1: 2.06776  Sterimol/B2: 3.10772  Sterimol/B3: 3.25971
  Sterimol/B4: 10.8633  Sterimol/L: 15.7695 
 
 Surface and Volume Properties
  Accessible surface: 597.273  Positive charged surface: 388.105  Negative charged surface: 203.858  Volume: 322.25
  Hydrophobic surface: 449.253  Hydrophilic surface: 148.02
 
 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.