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IFLAB-ZINC04484347

 MMsINC code: MMs02053881
Type: Neutral
Formula: C12H15F3N2O2S
SMILES:   S(=O)(=O)(\N=C(/N(CC)CC)\C(F)(F)F)c1ccccc1
InChI:   InChI=1/C12H15F3N2O2S/c1-3-17(4-2)11(12(13,14)15)16-20(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b16-11+

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Potential Energy
Epot(MMFF94)=85.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.324 g/mol  logS: -3.53625  SlogP: 3.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124969  Sterimol/B1: 2.76806  Sterimol/B2: 3.61792  Sterimol/B3: 4.92059
  Sterimol/B4: 5.80136  Sterimol/L: 14.3379 
 
 Surface and Volume Properties
  Accessible surface: 487.219  Positive charged surface: 251.087  Negative charged surface: 236.132  Volume: 254
  Hydrophobic surface: 317.205  Hydrophilic surface: 170.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.