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PUBCHEM-ZINC05065715

 MMsINC code: MMs03196534
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(Cc1cc(F)ccc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18FN3OS/c1-3-22-17(14-7-9-16(23-2)10-8-14)20-21-18(22)24-12-13-5-4-6-15(19)11-13/h4-11H,3,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -6.62666  SlogP: 4.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330616  Sterimol/B1: 2.44669  Sterimol/B2: 3.25314  Sterimol/B3: 4.14079
  Sterimol/B4: 6.87999  Sterimol/L: 20.0796 
 
 Surface and Volume Properties
  Accessible surface: 598.386  Positive charged surface: 358.373  Negative charged surface: 240.013  Volume: 321.625
  Hydrophobic surface: 499.794  Hydrophilic surface: 98.592
 
 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.