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IFLAB-ZINC02458560

 MMsINC code: MMs01991395
Type: Neutral
Formula: C9H6F7NS
SMILES:   S(C(F)(F)C(F)(F)C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C9H6F7NS/c10-7(11,8(12,13)14)9(15,16)18-6-3-1-5(17)2-4-6/h1-4H,17H2

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Potential Energy
Epot(MMFF94)=55.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.206 g/mol  logS: -4.67279  SlogP: 5.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302963  Sterimol/B1: 2.63761  Sterimol/B2: 2.64063  Sterimol/B3: 3.12677
  Sterimol/B4: 4.75324  Sterimol/L: 13.811 
 
 Surface and Volume Properties
  Accessible surface: 413.823  Positive charged surface: 130.156  Negative charged surface: 283.667  Volume: 195.375
  Hydrophobic surface: 135.861  Hydrophilic surface: 277.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.