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ASINEX-ZINC00858834

 MMsINC code: MMs00196440
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C19H19N3O2S/c1-12-8-13(2)10-15(9-12)20-17(23)11-25-19-22-21-18(24-19)16-7-5-4-6-14(16)3/h4-10H,11H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=92.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -8.39324  SlogP: 4.39266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125741  Sterimol/B1: 2.46577  Sterimol/B2: 2.56459  Sterimol/B3: 3.98066
  Sterimol/B4: 6.7474  Sterimol/L: 21.0636 
 
 Surface and Volume Properties
  Accessible surface: 635.048  Positive charged surface: 365.176  Negative charged surface: 269.872  Volume: 334.625
  Hydrophobic surface: 497.393  Hydrophilic surface: 137.655
 
 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.