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ASINEX-ZINC00268083

 MMsINC code: MMs00103723
Type: Neutral
Formula: C12H15F3N2O2S
SMILES:   S(CC(OC)=O)c1nc(cc(n1)C(F)(F)F)C(C)(C)C
InChI:   InChI=1/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3

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Potential Energy
Epot(MMFF94)=56.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.324 g/mol  logS: -4.44722  SlogP: 3.3695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503233  Sterimol/B1: 2.2119  Sterimol/B2: 3.57272  Sterimol/B3: 4.89189
  Sterimol/B4: 6.06918  Sterimol/L: 15.785 
 
 Surface and Volume Properties
  Accessible surface: 528.581  Positive charged surface: 296.677  Negative charged surface: 231.905  Volume: 257.375
  Hydrophobic surface: 272.176  Hydrophilic surface: 256.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.