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IFLAB-ZINC00567890

 MMsINC code: MMs01979216
Type: Neutral
Formula: C13H11FN2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1ccccc1F)C
InChI:   InChI=1/C13H11FN2O2S/c1-7-11(8(2)17)19-13(15-7)16-12(18)9-5-3-4-6-10(9)14/h3-6H,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=55.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -3.8998  SlogP: 3.04552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00659256  Sterimol/B1: 2.23083  Sterimol/B2: 2.37769  Sterimol/B3: 2.51228
  Sterimol/B4: 6.32892  Sterimol/L: 15.4747 
 
 Surface and Volume Properties
  Accessible surface: 480.067  Positive charged surface: 248.003  Negative charged surface: 232.064  Volume: 239.25
  Hydrophobic surface: 393.331  Hydrophilic surface: 86.736
 
 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.