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ENAMINE-ZINC03222776

 MMsINC code: MMs01314414
Type: Ionized
Formula: C13H15F3NO4S-
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)/p-1/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=32.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.326 g/mol  logS: -3.78167  SlogP: 1.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133486  Sterimol/B1: 3.0625  Sterimol/B2: 4.41457  Sterimol/B3: 4.90808
  Sterimol/B4: 5.61875  Sterimol/L: 13.4014 
 
 Surface and Volume Properties
  Accessible surface: 504.742  Positive charged surface: 209.276  Negative charged surface: 295.466  Volume: 273.625
  Hydrophobic surface: 243.224  Hydrophilic surface: 261.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01314413
ENAMINE-ZINC03222776