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ASINEX-ZINC01332558

 MMsINC code: MMs00237975
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C16H19N3O2S/c1-2-14-17-13-6-4-3-5-12(13)16(18-14)22-11-15(20)19-7-9-21-10-8-19/h3-6H,2,7-11H2,1H3

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Potential Energy
Epot(MMFF94)=64.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.0192  SlogP: 2.14307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370675  Sterimol/B1: 2.22987  Sterimol/B2: 2.54661  Sterimol/B3: 4.13865
  Sterimol/B4: 9.05957  Sterimol/L: 16.3851 
 
 Surface and Volume Properties
  Accessible surface: 564.578  Positive charged surface: 386.428  Negative charged surface: 172.972  Volume: 301.125
  Hydrophobic surface: 441.567  Hydrophilic surface: 123.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.