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PUBCHEM-ZINC05041387

 MMsINC code: MMs03191584
Type: Neutral
Formula: C21H11F3N2S
SMILES:   s1c2c(nc1/C(=C/c1c3c(ccc1)cccc3)/C#N)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H11F3N2S/c22-21(23,24)16-8-9-19-18(11-16)26-20(27-19)15(12-25)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H/b15-10+

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Potential Energy
Epot(MMFF94)=108.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.393 g/mol  logS: -7.47048  SlogP: 6.84398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159807  Sterimol/B1: 2.52167  Sterimol/B2: 3.11324  Sterimol/B3: 3.39647
  Sterimol/B4: 6.86928  Sterimol/L: 18.2118 
 
 Surface and Volume Properties
  Accessible surface: 590.87  Positive charged surface: 229.72  Negative charged surface: 350.109  Volume: 328.875
  Hydrophobic surface: 405.35  Hydrophilic surface: 185.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.