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IBS-ZINC02202706

 MMsINC code: MMs01801229
Type: Neutral
Formula: C20H14F3N3OS
SMILES:   s1cc(nc1/C(=C\Nc1ccccc1C(F)(F)F)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H14F3N3OS/c1-27-15-8-6-13(7-9-15)18-12-28-19(26-18)14(10-24)11-25-17-5-3-2-4-16(17)20(21,22)23/h2-9,11-12,25H,1H3/b14-11+

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Potential Energy
Epot(MMFF94)=115.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.412 g/mol  logS: -5.81233  SlogP: 6.12558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033765  Sterimol/B1: 2.6358  Sterimol/B2: 2.64042  Sterimol/B3: 4.79552
  Sterimol/B4: 4.92345  Sterimol/L: 20.7493 
 
 Surface and Volume Properties
  Accessible surface: 645.844  Positive charged surface: 292.21  Negative charged surface: 353.635  Volume: 344.875
  Hydrophobic surface: 468.974  Hydrophilic surface: 176.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.