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ASINEX-ZINC01347651

 MMsINC code: MMs00242271
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S(CC(OCC)=O)c1nc(nc2c1cc(cc2)C)-c1ccccc1
InChI:   InChI=1/C19H18N2O2S/c1-3-23-17(22)12-24-19-15-11-13(2)9-10-16(15)20-18(21-19)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=61.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -7.36204  SlogP: 4.26042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104735  Sterimol/B1: 2.37598  Sterimol/B2: 2.51374  Sterimol/B3: 5.43071
  Sterimol/B4: 9.07098  Sterimol/L: 16.5535 
 
 Surface and Volume Properties
  Accessible surface: 613.347  Positive charged surface: 359.393  Negative charged surface: 243.709  Volume: 324.625
  Hydrophobic surface: 489.18  Hydrophilic surface: 124.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.