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PUBCHEM-ZINC00479836

 MMsINC code: MMs02689241
Type: Neutral
Formula: C12H14FN2S+
SMILES:   s1c(CC)c([n+](C)c1N)-c1ccc(F)cc1
InChI:   InChI=1/C12H13FN2S/c1-3-10-11(15(2)12(14)16-10)8-4-6-9(13)7-5-8/h4-7,14H,3H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=51.9665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.322 g/mol  logS: -3.65207  SlogP: 2.88247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172404  Sterimol/B1: 2.18828  Sterimol/B2: 2.22712  Sterimol/B3: 4.51868
  Sterimol/B4: 6.94533  Sterimol/L: 12.2395 
 
 Surface and Volume Properties
  Accessible surface: 431.971  Positive charged surface: 272.865  Negative charged surface: 159.106  Volume: 222.75
  Hydrophobic surface: 321.375  Hydrophilic surface: 110.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.