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ENAMINE-ZINC01728583

 MMsINC code: MMs01243668
Type: Neutral
Formula: C7H6F3NO3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1N)C(F)(F)F
InChI:   InChI=1/C7H6F3NO3S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,11H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=41.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.189 g/mol  logS: -2.21238  SlogP: 1.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479836  Sterimol/B1: 2.42197  Sterimol/B2: 2.77075  Sterimol/B3: 3.27289
  Sterimol/B4: 5.75182  Sterimol/L: 10.7743 
 
 Surface and Volume Properties
  Accessible surface: 363.99  Positive charged surface: 122.23  Negative charged surface: 241.76  Volume: 164.125
  Hydrophobic surface: 100.866  Hydrophilic surface: 263.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01243669
ENAMINE-ZINC01728583