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IBS-ZINC02282046

 MMsINC code: MMs01823102
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1cc(-c2ccc(cc2)-c2ccccc2)c(C(O)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C22H21NO3S/c1-22(2,3)21(26)23-19-18(20(24)25)17(13-27-19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=103.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.98681  SlogP: 5.7649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296532  Sterimol/B1: 2.94952  Sterimol/B2: 3.73176  Sterimol/B3: 3.93394
  Sterimol/B4: 5.08687  Sterimol/L: 20.3919 
 
 Surface and Volume Properties
  Accessible surface: 645.9  Positive charged surface: 324.035  Negative charged surface: 311.051  Volume: 365.375
  Hydrophobic surface: 496.483  Hydrophilic surface: 149.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01823103
IBS-ZINC02282046