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IBS-ZINC01237159

 MMsINC code: MMs01762873
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cccc1C(=O)N(Cc1cc2cc(ccc2nc1O)C)C(C)(C)C
InChI:   InChI=1/C20H22N2O2S/c1-13-7-8-16-14(10-13)11-15(18(23)21-16)12-22(20(2,3)4)19(24)17-6-5-9-25-17/h5-11H,12H2,1-4H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=133.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.99299  SlogP: 5.01762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116999  Sterimol/B1: 3.66838  Sterimol/B2: 3.87992  Sterimol/B3: 5.41354
  Sterimol/B4: 5.56348  Sterimol/L: 14.7517 
 
 Surface and Volume Properties
  Accessible surface: 570.529  Positive charged surface: 318.596  Negative charged surface: 248.858  Volume: 337.75
  Hydrophobic surface: 462.414  Hydrophilic surface: 108.115
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.