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PUBCHEM-ZINC00574016

 MMsINC code: MMs02707622
Type: Neutral
Formula: C12H9F3N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(F)c(F)c1F)C
InChI:   InChI=1/C12H9F3N2OS/c1-5-11(6(2)18)19-12(16-5)17-8-4-3-7(13)9(14)10(8)15/h3-4H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=65.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.277 g/mol  logS: -4.14009  SlogP: 3.81502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132961  Sterimol/B1: 2.087  Sterimol/B2: 2.53703  Sterimol/B3: 2.8117
  Sterimol/B4: 6.49976  Sterimol/L: 14.2979 
 
 Surface and Volume Properties
  Accessible surface: 456.788  Positive charged surface: 212.539  Negative charged surface: 244.249  Volume: 225.25
  Hydrophobic surface: 393.104  Hydrophilic surface: 63.684
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.