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ENAMINE-ZINC05753478

 MMsINC code: MMs01637570
Type: Neutral
Formula: C16H9F3N2S2
SMILES:   s1ccc(C)c1\C=C(/C#N)\c1sc2cc(ccc2n1)C(F)(F)F
InChI:   InChI=1/C16H9F3N2S2/c1-9-4-5-22-13(9)6-10(8-20)15-21-12-3-2-11(16(17,18)19)7-14(12)23-15/h2-7H,1H3/b10-6+

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Potential Energy
Epot(MMFF94)=91.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.388 g/mol  logS: -5.55974  SlogP: 6.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688691  Sterimol/B1: 2.01553  Sterimol/B2: 2.63321  Sterimol/B3: 2.64324
  Sterimol/B4: 7.62248  Sterimol/L: 16.6918 
 
 Surface and Volume Properties
  Accessible surface: 540.506  Positive charged surface: 197.534  Negative charged surface: 342.972  Volume: 285.125
  Hydrophobic surface: 359.977  Hydrophilic surface: 180.529
 
 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.