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ASINEX-ZINC01332239

 MMsINC code: MMs00237800
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S(CC(=O)N1CCCC1)c1nnc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H19N3O2S/c1-22-14-6-4-13(5-7-14)15-8-9-16(19-18-15)23-12-17(21)20-10-2-3-11-20/h4-9H,2-3,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=85.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.51674  SlogP: 2.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858048  Sterimol/B1: 2.66577  Sterimol/B2: 3.00626  Sterimol/B3: 3.65622
  Sterimol/B4: 5.98918  Sterimol/L: 20.6503 
 
 Surface and Volume Properties
  Accessible surface: 600.659  Positive charged surface: 391.048  Negative charged surface: 204.203  Volume: 310.75
  Hydrophobic surface: 483.38  Hydrophilic surface: 117.279
 
 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.