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CHEMBRIDGE-ZINC01123280

 MMsINC code: MMs00665153
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-14-6-5-9-16(12-14)18-21-22-19(24-18)25-13-17(23)20-11-10-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=65.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.45091  SlogP: 3.49599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164351  Sterimol/B1: 2.29965  Sterimol/B2: 3.61591  Sterimol/B3: 3.61884
  Sterimol/B4: 6.07931  Sterimol/L: 23.0718 
 
 Surface and Volume Properties
  Accessible surface: 664.643  Positive charged surface: 368.025  Negative charged surface: 296.618  Volume: 341.625
  Hydrophobic surface: 509.274  Hydrophilic surface: 155.369
 
 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.