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ASINEX-ZINC00412511

 MMsINC code: MMs00129649
Type: Neutral
Formula: C18H23N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C18H23N3OS/c1-2-16-20-15-11-7-6-10-14(15)18(21-16)23-12-17(22)19-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=39.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -5.30485  SlogP: 3.73317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316706  Sterimol/B1: 2.55117  Sterimol/B2: 2.71864  Sterimol/B3: 3.73924
  Sterimol/B4: 9.41487  Sterimol/L: 18.0017 
 
 Surface and Volume Properties
  Accessible surface: 611.986  Positive charged surface: 413.724  Negative charged surface: 193.084  Volume: 324
  Hydrophobic surface: 493.067  Hydrophilic surface: 118.919
 
 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.