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KEYORGANICS-ZINC04107641

 MMsINC code: MMs02123860
Type: Neutral
Formula: C14H15FN2OS
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N=C1N(CC)CC
InChI:   InChI=1/C14H15FN2OS/c1-3-17(4-2)14-16-13(18)12(19-14)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3/b12-9+

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Potential Energy
Epot(MMFF94)=43.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -4.02884  SlogP: 3.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702504  Sterimol/B1: 2.38243  Sterimol/B2: 2.45754  Sterimol/B3: 4.62341
  Sterimol/B4: 6.31228  Sterimol/L: 14.5158 
 
 Surface and Volume Properties
  Accessible surface: 499.299  Positive charged surface: 290.532  Negative charged surface: 208.767  Volume: 260.25
  Hydrophobic surface: 367.212  Hydrophilic surface: 132.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.