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ENAMINE-ZINC01746510

 MMsINC code: MMs01243861
Type: Tautomer
Formula: C22H21NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H21NO3S/c1-22(2,3)16-11-9-15(10-12-16)19(24)23-20-18(21(25)26)17(13-27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=107.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -7.73524  SlogP: 5.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267441  Sterimol/B1: 2.42698  Sterimol/B2: 4.44347  Sterimol/B3: 4.71683
  Sterimol/B4: 4.74937  Sterimol/L: 19.6369 
 
 Surface and Volume Properties
  Accessible surface: 642.593  Positive charged surface: 337.77  Negative charged surface: 304.823  Volume: 361.75
  Hydrophobic surface: 482.525  Hydrophilic surface: 160.068
 
 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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Parent related molecule:


MMs01243860
ENAMINE-ZINC01746510