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IFLAB-ZINC05146315

 MMsINC code: MMs02072302
Type: Neutral
Formula: C19H17FN2O2S
SMILES:   s1cc(nc1-c1ccc(F)cc1)CCNC(=O)COc1ccccc1
InChI:   InChI=1/C19H17FN2O2S/c20-15-8-6-14(7-9-15)19-22-16(13-25-19)10-11-21-18(23)12-24-17-4-2-1-3-5-17/h1-9,13H,10-12H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=77.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -5.44039  SlogP: 3.68687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186366  Sterimol/B1: 2.79452  Sterimol/B2: 3.2022  Sterimol/B3: 4.12723
  Sterimol/B4: 6.24457  Sterimol/L: 20.9288 
 
 Surface and Volume Properties
  Accessible surface: 638.628  Positive charged surface: 347.213  Negative charged surface: 291.415  Volume: 328.25
  Hydrophobic surface: 564.418  Hydrophilic surface: 74.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.