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PUBCHEM-ZINC04926691

 MMsINC code: MMs03184589
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-12-5-4-6-15(9-12)18-21-22-19(24-18)25-11-17(23)20-16-10-13(2)7-8-14(16)3/h4-10H,11H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.2668 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: 0.00882566  Sterimol/B1: 2.55345  Sterimol/B2: 3.19709  Sterimol/B3: 3.38851
  Sterimol/B4: 6.15573  Sterimol/L: 20.7923 
 
 Surface and Volume Properties
  Accessible surface: 651.365  Positive charged surface: 359.853  Negative charged surface: 291.512  Volume: 336.375
  Hydrophobic surface: 511.626  Hydrophilic surface: 139.739
 
 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.