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APOLLO-ZINC00148819

 MMsINC code: MMs00043564
Type: Neutral
Formula: C9H6F3NO3S
SMILES:   S(=O)(=O)(CC#N)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C9H6F3NO3S/c10-9(11,12)16-7-1-3-8(4-2-7)17(14,15)6-5-13/h1-4H,6H2

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Potential Energy
Epot(MMFF94)=39.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.211 g/mol  logS: -3.09227  SlogP: 2.30238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702269  Sterimol/B1: 2.47352  Sterimol/B2: 2.88949  Sterimol/B3: 3.46303
  Sterimol/B4: 5.0094  Sterimol/L: 14.6288 
 
 Surface and Volume Properties
  Accessible surface: 413.831  Positive charged surface: 144.485  Negative charged surface: 269.345  Volume: 192
  Hydrophobic surface: 156.48  Hydrophilic surface: 257.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.