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APOLLO-ZINC00166236

 MMsINC code: MMs00048046
Type: Neutral
Formula: C13H16F3NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.334 g/mol  logS: -3.83467  SlogP: 2.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361613  Sterimol/B1: 3.37413  Sterimol/B2: 3.60785  Sterimol/B3: 5.97872
  Sterimol/B4: 6.45005  Sterimol/L: 10.9997 
 
 Surface and Volume Properties
  Accessible surface: 491.395  Positive charged surface: 229.424  Negative charged surface: 261.972  Volume: 272.125
  Hydrophobic surface: 211.01  Hydrophilic surface: 280.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00048047
APOLLO-ZINC00166236