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MAYBRIDGE-ZINC04338166

 MMsINC code: MMs02169137
Type: Tautomer
Formula: C12H9F3O2S2
SMILES:   s1c2scc(c2c(C)c1/C(/O)=C\C(=O)C(F)(F)F)C
InChI:   InChI=1/C12H9F3O2S2/c1-5-4-18-11-9(5)6(2)10(19-11)7(16)3-8(17)12(13,14)15/h3-4,16H,1-2H3/b7-3+

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Potential Energy
Epot(MMFF94)=104.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.328 g/mol  logS: -5.34522  SlogP: 5.02984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189071  Sterimol/B1: 2.48185  Sterimol/B2: 3.50179  Sterimol/B3: 4.75108
  Sterimol/B4: 5.67705  Sterimol/L: 12.6486 
 
 Surface and Volume Properties
  Accessible surface: 460.544  Positive charged surface: 153.824  Negative charged surface: 302.682  Volume: 235.875
  Hydrophobic surface: 290.356  Hydrophilic surface: 170.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02169133
MAYBRIDGE-ZINC04338166