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ASINEX-ZINC00882281

 MMsINC code: MMs00206469
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C19H19N3O2S/c1-14-7-5-6-10-16(14)18-21-22-19(24-18)25-13-17(23)20-12-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=78.0497 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: 0.0179457  Sterimol/B1: 2.18678  Sterimol/B2: 3.61407  Sterimol/B3: 3.62209
  Sterimol/B4: 6.34894  Sterimol/L: 22.9026 
 
 Surface and Volume Properties
  Accessible surface: 648.967  Positive charged surface: 364.176  Negative charged surface: 284.792  Volume: 339.75
  Hydrophobic surface: 507.779  Hydrophilic surface: 141.188
 
 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.