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PUBCHEM-ZINC04112790

 MMsINC code: MMs03092173
Type: Neutral
Formula: C17H19FN2O2S
SMILES:   S(=O)(=O)(\N=C(/N(CC)CC)\c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C17H19FN2O2S/c1-3-20(4-2)17(14-8-6-5-7-9-14)19-23(21,22)16-12-10-15(18)11-13-16/h5-13H,3-4H2,1-2H3/b19-17+

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Potential Energy
Epot(MMFF94)=69.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.415 g/mol  logS: -4.51614  SlogP: 3.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159088  Sterimol/B1: 2.48542  Sterimol/B2: 4.39348  Sterimol/B3: 5.08545
  Sterimol/B4: 7.21877  Sterimol/L: 14.7832 
 
 Surface and Volume Properties
  Accessible surface: 563.422  Positive charged surface: 323.674  Negative charged surface: 239.748  Volume: 309.375
  Hydrophobic surface: 468.264  Hydrophilic surface: 95.158
 
 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.