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ENAMINE-ZINC06651978

 MMsINC code: MMs01692581
Type: Tautomer
Formula: C15H19F3N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CN\C(=C/C(=O)C(F)(F)F)\C
InChI:   InChI=1/C15H19F3N2O2S/c1-11(9-14(21)15(16,17)18)19-10-12(13-3-2-8-23-13)20-4-6-22-7-5-20/h2-3,8-9,12,19H,4-7,10H2,1H3/b11-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=143.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.389 g/mol  logS: -3.11449  SlogP: 3.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110556  Sterimol/B1: 2.62885  Sterimol/B2: 3.19317  Sterimol/B3: 4.35259
  Sterimol/B4: 6.93953  Sterimol/L: 15.0423 
 
 Surface and Volume Properties
  Accessible surface: 554.837  Positive charged surface: 297.659  Negative charged surface: 257.178  Volume: 298.375
  Hydrophobic surface: 392.196  Hydrophilic surface: 162.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01692580
ENAMINE-ZINC06651978