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ENAMINE-ZINC02641564

 MMsINC code: MMs01269425
Type: Neutral
Formula: C21H13F3N2OS
SMILES:   s1c2c(nc1-c1ccccc1C(=O)Nc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C21H13F3N2OS/c22-21(23,24)13-6-5-7-14(12-13)25-19(27)15-8-1-2-9-16(15)20-26-17-10-3-4-11-18(17)28-20/h1-12H,(H,25,27)

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Potential Energy
Epot(MMFF94)=117.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.408 g/mol  logS: -7.78219  SlogP: 6.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932747  Sterimol/B1: 3.08239  Sterimol/B2: 3.93284  Sterimol/B3: 4.00908
  Sterimol/B4: 10.9299  Sterimol/L: 12.9319 
 
 Surface and Volume Properties
  Accessible surface: 599.659  Positive charged surface: 269.687  Negative charged surface: 329.972  Volume: 338.375
  Hydrophobic surface: 470.718  Hydrophilic surface: 128.941
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.