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ASINEX-ZINC04936547

 MMsINC code: MMs00405610
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C16H21N3OS/c1-3-7-14-18-13-9-6-5-8-12(13)16(19-14)21-11-15(20)17-10-4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=33.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.87791  SlogP: 3.20057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219522  Sterimol/B1: 2.01359  Sterimol/B2: 2.43827  Sterimol/B3: 3.17377
  Sterimol/B4: 10.9192  Sterimol/L: 17.2577 
 
 Surface and Volume Properties
  Accessible surface: 595.025  Positive charged surface: 395.27  Negative charged surface: 194.445  Volume: 304.125
  Hydrophobic surface: 444.708  Hydrophilic surface: 150.317
 
 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.