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ENAMINE-ZINC03459785

 MMsINC code: MMs01456521
Type: Neutral
Formula: C19H20FN3S
SMILES:   s1cc(c2c1ncnc2NCC1CCCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C19H20FN3S/c20-15-8-6-14(7-9-15)16-11-24-19-17(16)18(22-12-23-19)21-10-13-4-2-1-3-5-13/h6-9,11-13H,1-5,10H2,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=55.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.454 g/mol  logS: -7.55612  SlogP: 5.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104077  Sterimol/B1: 2.44198  Sterimol/B2: 4.36241  Sterimol/B3: 4.62141
  Sterimol/B4: 7.52217  Sterimol/L: 14.5562 
 
 Surface and Volume Properties
  Accessible surface: 544.833  Positive charged surface: 337.14  Negative charged surface: 202.845  Volume: 321.5
  Hydrophobic surface: 469.022  Hydrophilic surface: 75.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.