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ASINEX-ZINC01339955

 MMsINC code: MMs00239423
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2cc(ccc2cc1CC)C
InChI:   InChI=1/C21H22N2O2S/c1-4-15-12-16-6-5-14(2)11-19(16)23-21(15)26-13-20(24)22-17-7-9-18(25-3)10-8-17/h5-12H,4,13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=98.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.5025  SlogP: 4.84499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201863  Sterimol/B1: 2.11644  Sterimol/B2: 2.55188  Sterimol/B3: 4.18642
  Sterimol/B4: 10.0476  Sterimol/L: 20.2329 
 
 Surface and Volume Properties
  Accessible surface: 659.765  Positive charged surface: 430.128  Negative charged surface: 224.235  Volume: 359.5
  Hydrophobic surface: 547.922  Hydrophilic surface: 111.843
 
 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.