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IFLAB-ZINC04167095

 MMsINC code: MMs02024617
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C20H17F3N2O2S/c1-27-15-8-6-13(7-9-15)19-25-14(12-28-19)10-11-24-18(26)16-4-2-3-5-17(16)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=92.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.17552  SlogP: 5.12147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346736  Sterimol/B1: 2.0569  Sterimol/B2: 2.76731  Sterimol/B3: 4.71554
  Sterimol/B4: 8.9425  Sterimol/L: 19.3346 
 
 Surface and Volume Properties
  Accessible surface: 656.885  Positive charged surface: 349.068  Negative charged surface: 307.817  Volume: 350.25
  Hydrophobic surface: 518.657  Hydrophilic surface: 138.228
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.