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ENAMINE-ZINC03166099

 MMsINC code: MMs01292630
Type: Neutral
Formula: C12H11F3N4OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nncn1C
InChI:   InChI=1/C12H11F3N4OS/c1-19-7-16-18-11(19)21-6-10(20)17-9-5-3-2-4-8(9)12(13,14)15/h2-5,7H,6H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=63.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.307 g/mol  logS: -4.55351  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179047  Sterimol/B1: 2.56913  Sterimol/B2: 3.17891  Sterimol/B3: 3.31067
  Sterimol/B4: 5.574  Sterimol/L: 15.946 
 
 Surface and Volume Properties
  Accessible surface: 510.133  Positive charged surface: 264.931  Negative charged surface: 245.202  Volume: 253.375
  Hydrophobic surface: 308.135  Hydrophilic surface: 201.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.