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PUBCHEM-ZINC05997853

 MMsINC code: MMs03481879
Type: Neutral
Formula: C7H9F3N2OS
SMILES:   s1cc(nc1NCCOC)C(F)(F)F
InChI:   InChI=1/C7H9F3N2OS/c1-13-3-2-11-6-12-5(4-14-6)7(8,9)10/h4H,2-3H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=39.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.222 g/mol  logS: -2.00482  SlogP: 2.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377778  Sterimol/B1: 2.28236  Sterimol/B2: 2.78186  Sterimol/B3: 3.27264
  Sterimol/B4: 5.01136  Sterimol/L: 13.4175 
 
 Surface and Volume Properties
  Accessible surface: 413.387  Positive charged surface: 228.982  Negative charged surface: 184.405  Volume: 177.125
  Hydrophobic surface: 247.285  Hydrophilic surface: 166.102
 
 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.