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ENAMINE-ZINC03222776

 MMsINC code: MMs01314413
Type: Neutral
Formula: C13H16F3NO4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(O)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H16F3NO4S/c1-3-8(2)11(12(18)19)17-22(20,21)10-6-4-5-9(7-10)13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=38.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.334 g/mol  logS: -3.52122  SlogP: 2.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146813  Sterimol/B1: 3.61959  Sterimol/B2: 3.75635  Sterimol/B3: 4.53404
  Sterimol/B4: 5.33125  Sterimol/L: 13.7719 
 
 Surface and Volume Properties
  Accessible surface: 498.961  Positive charged surface: 227.937  Negative charged surface: 271.024  Volume: 272.625
  Hydrophobic surface: 239.682  Hydrophilic surface: 259.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01314414
ENAMINE-ZINC03222776