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ASINEX-ZINC00869036

 MMsINC code: MMs00200793
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C19H19N3O2S/c1-12-8-9-16(14(3)10-12)20-17(23)11-25-19-22-21-18(24-19)15-7-5-4-6-13(15)2/h4-10H,11H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=96.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -8.07979  SlogP: 4.39266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961053  Sterimol/B1: 2.70732  Sterimol/B2: 2.84632  Sterimol/B3: 3.26005
  Sterimol/B4: 5.59794  Sterimol/L: 21.5213 
 
 Surface and Volume Properties
  Accessible surface: 646.299  Positive charged surface: 363.148  Negative charged surface: 283.151  Volume: 335.125
  Hydrophobic surface: 516.061  Hydrophilic surface: 130.238
 
 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.