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KEYORGANICS-ZINC04053772

 MMsINC code: MMs02119969
Type: Neutral
Formula: C12H9F3N2OS
SMILES:   s1c(cnc1Nc1ccc(cc1)C(F)(F)F)C(=O)C
InChI:   InChI=1/C12H9F3N2OS/c1-7(18)10-6-16-11(19-10)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=56.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.277 g/mol  logS: -3.99831  SlogP: 4.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204251  Sterimol/B1: 2.52943  Sterimol/B2: 2.69806  Sterimol/B3: 3.93924
  Sterimol/B4: 3.9498  Sterimol/L: 15.6129 
 
 Surface and Volume Properties
  Accessible surface: 470.392  Positive charged surface: 207.469  Negative charged surface: 262.923  Volume: 230.75
  Hydrophobic surface: 290.246  Hydrophilic surface: 180.146
 
 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.