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IFLAB-ZINC05268317

 MMsINC code: MMs02089022
Type: Neutral
Formula: C14H13FN2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)Cc1ccc(F)cc1)C
InChI:   InChI=1/C14H13FN2O2S/c1-8-13(9(2)18)20-14(16-8)17-12(19)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=55.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -3.96127  SlogP: 2.97439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519072  Sterimol/B1: 1.9952  Sterimol/B2: 3.61817  Sterimol/B3: 3.62041
  Sterimol/B4: 6.27663  Sterimol/L: 16.2507 
 
 Surface and Volume Properties
  Accessible surface: 517.872  Positive charged surface: 287.282  Negative charged surface: 230.59  Volume: 259.75
  Hydrophobic surface: 428.294  Hydrophilic surface: 89.578
 
 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.