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CHEMBLOCK-ZINC02601311

 MMsINC code: MMs00533148
Type: Tautomer
Formula: C15H16F3NO6S
SMILES:   S(=O)(=O)(NC(C(C(=O)C)C(=O)C)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H16F3NO6S/c1-9(20)12(10(2)21)14(13(22)25-3,15(16,17)18)19-26(23,24)11-7-5-4-6-8-11/h4-8,12,19H,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.354 g/mol  logS: -3.14792  SlogP: 1.6531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267636  Sterimol/B1: 2.49261  Sterimol/B2: 2.94171  Sterimol/B3: 6.20927
  Sterimol/B4: 6.33866  Sterimol/L: 13.3374 
 
 Surface and Volume Properties
  Accessible surface: 518.026  Positive charged surface: 280.919  Negative charged surface: 237.106  Volume: 304.625
  Hydrophobic surface: 362.361  Hydrophilic surface: 155.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00533147
CHEMBLOCK-ZINC02601311