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PUBCHEM-ZINC06168604

 MMsINC code: MMs03577094
Type: Neutral
Formula: C17H20FN2O2S+
SMILES:   S(=O)(=O)(NC(=[N+](CC)CC)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C17H19FN2O2S/c1-3-20(4-2)17(14-10-12-15(18)13-11-14)19-23(21,22)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=87.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.423 g/mol  logS: -4.49175  SlogP: 2.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218599  Sterimol/B1: 2.45732  Sterimol/B2: 4.67993  Sterimol/B3: 5.71626
  Sterimol/B4: 5.85737  Sterimol/L: 12.8111 
 
 Surface and Volume Properties
  Accessible surface: 502.265  Positive charged surface: 291.474  Negative charged surface: 210.791  Volume: 310.625
  Hydrophobic surface: 390.2  Hydrophilic surface: 112.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.