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ENAMINE-ZINC05446749

 MMsINC code: MMs01614828
Type: Neutral
Formula: C11H9F3N4S
SMILES:   S1\C(=N/Nc2ccccc2C(F)(F)F)\C(=NC1=N)C
InChI:   InChI=1/C11H9F3N4S/c1-6-9(19-10(15)16-6)18-17-8-5-3-2-4-7(8)11(12,13)14/h2-5,15,17H,1H3/b15-10-,18-9-

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Potential Energy
Epot(MMFF94)=62.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.281 g/mol  logS: -4.27284  SlogP: 3.88477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140109  Sterimol/B1: 2.24288  Sterimol/B2: 2.6349  Sterimol/B3: 2.64138
  Sterimol/B4: 6.69665  Sterimol/L: 13.8612 
 
 Surface and Volume Properties
  Accessible surface: 469.686  Positive charged surface: 200.947  Negative charged surface: 268.739  Volume: 231.875
  Hydrophobic surface: 229.598  Hydrophilic surface: 240.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.