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IFLAB-ZINC05155150

 MMsINC code: MMs02076916
Type: Neutral
Formula: C14H11F3N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C14H11F3N2O3S/c1-22-12(21)9-4-2-8(3-5-9)7-23-13-18-10(14(15,16)17)6-11(20)19-13/h2-6H,7H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=38.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.313 g/mol  logS: -5.24586  SlogP: 3.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488767  Sterimol/B1: 2.83531  Sterimol/B2: 4.24193  Sterimol/B3: 4.33629
  Sterimol/B4: 4.52841  Sterimol/L: 17.4474 
 
 Surface and Volume Properties
  Accessible surface: 553.13  Positive charged surface: 275.611  Negative charged surface: 277.519  Volume: 273.625
  Hydrophobic surface: 281.836  Hydrophilic surface: 271.294
 
 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.