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ENAMINE-ZINC05937527

 MMsINC code: MMs01646530
Type: Neutral
Formula: C18H15F3N2OS
SMILES:   s1c2c(nc1CCC(=O)NCc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C18H15F3N2OS/c19-18(20,21)13-5-3-4-12(10-13)11-22-16(24)8-9-17-23-14-6-1-2-7-15(14)25-17/h1-7,10H,8-9,11H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=51.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.391 g/mol  logS: -4.81578  SlogP: 5.14197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559889  Sterimol/B1: 3.13296  Sterimol/B2: 3.83096  Sterimol/B3: 3.85171
  Sterimol/B4: 5.64009  Sterimol/L: 18.5846 
 
 Surface and Volume Properties
  Accessible surface: 614.868  Positive charged surface: 299.727  Negative charged surface: 315.141  Volume: 313.125
  Hydrophobic surface: 440.06  Hydrophilic surface: 174.808
 
 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.