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ENAMINE-ZINC05796836

 MMsINC code: MMs01639866
Type: Neutral
Formula: C16H10F3N5OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnnn1-c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C16H10F3N5OS/c17-16(18,19)25-14-7-5-13(6-8-14)24-15(21-22-23-24)26-10-12-3-1-11(9-20)2-4-12/h1-8H,10H2

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Potential Energy
Epot(MMFF94)=98.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.35 g/mol  logS: -5.98463  SlogP: 4.41118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637415  Sterimol/B1: 2.45905  Sterimol/B2: 4.97288  Sterimol/B3: 5.44345
  Sterimol/B4: 6.2894  Sterimol/L: 16.3118 
 
 Surface and Volume Properties
  Accessible surface: 584.967  Positive charged surface: 218.099  Negative charged surface: 333.45  Volume: 303.375
  Hydrophobic surface: 315.921  Hydrophilic surface: 269.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.