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KEYORGANICS-ZINC01382673

 MMsINC code: MMs02094220
Type: Neutral
Formula: C15H9F6N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C15H9F6N3OS/c1-24-13-9(11(23-24)15(19,20)21)6-10(26-13)12(25)22-8-4-2-3-7(5-8)14(16,17)18/h2-6H,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=113.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.311 g/mol  logS: -6.36879  SlogP: 5.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239541  Sterimol/B1: 2.15804  Sterimol/B2: 2.54945  Sterimol/B3: 3.89527
  Sterimol/B4: 7.38151  Sterimol/L: 16.7821 
 
 Surface and Volume Properties
  Accessible surface: 562.407  Positive charged surface: 201.392  Negative charged surface: 355.73  Volume: 290.5
  Hydrophobic surface: 297.729  Hydrophilic surface: 264.678
 
 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.