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MAYBRIDGE-ZINC00140675

 MMsINC code: MMs02139426
Type: Neutral
Formula: C8H6F3NO3S
SMILES:   s1ccc(NC(=O)C(F)(F)F)c1C(OC)=O
InChI:   InChI=1/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=69.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.2 g/mol  logS: -2.85836  SlogP: 2.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267095  Sterimol/B1: 2.62434  Sterimol/B2: 2.64696  Sterimol/B3: 3.06234
  Sterimol/B4: 6.58458  Sterimol/L: 12.5899 
 
 Surface and Volume Properties
  Accessible surface: 399.858  Positive charged surface: 165.014  Negative charged surface: 234.844  Volume: 181.75
  Hydrophobic surface: 219.427  Hydrophilic surface: 180.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.