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ASINEX-ZINC00853610

 MMsINC code: MMs00194083
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)Nc1ccccc1CC)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-3-14-8-4-5-10-16(14)20-17(23)12-25-19-22-21-18(24-19)15-9-6-7-13(2)11-15/h4-11H,3,12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=81.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -8.12109  SlogP: 4.33819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101971  Sterimol/B1: 2.37574  Sterimol/B2: 2.49677  Sterimol/B3: 3.44716
  Sterimol/B4: 7.39834  Sterimol/L: 20.539 
 
 Surface and Volume Properties
  Accessible surface: 643.014  Positive charged surface: 356.947  Negative charged surface: 286.067  Volume: 335.5
  Hydrophobic surface: 481.877  Hydrophilic surface: 161.137
 
 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.