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ASINEX-ZINC04849339

 MMsINC code: MMs00379729
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1nc2c(cc1CC)cc(OC)cc2
InChI:   InChI=1/C20H20N2O2S/c1-3-14-11-15-12-17(24-2)9-10-18(15)22-20(14)25-13-19(23)21-16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=95.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.02858  SlogP: 4.53657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207184  Sterimol/B1: 2.09076  Sterimol/B2: 2.52383  Sterimol/B3: 3.89942
  Sterimol/B4: 9.04414  Sterimol/L: 19.8953 
 
 Surface and Volume Properties
  Accessible surface: 635.014  Positive charged surface: 404.973  Negative charged surface: 224.675  Volume: 342.125
  Hydrophobic surface: 522.506  Hydrophilic surface: 112.508
 
 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.