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ENAMINE-ZINC01795958

 MMsINC code: MMs01244466
Type: Ionized
Formula: C12H13F3NO4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H14F3NO4S2/c1-21-6-5-10(11(17)18)16-22(19,20)9-4-2-3-8(7-9)12(13,14)15/h2-4,7,10,16H,5-6H2,1H3,(H,17,18)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=33.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.365 g/mol  logS: -3.72935  SlogP: 1.1668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270949  Sterimol/B1: 2.50592  Sterimol/B2: 4.04713  Sterimol/B3: 4.66937
  Sterimol/B4: 8.53407  Sterimol/L: 12.2787 
 
 Surface and Volume Properties
  Accessible surface: 502.072  Positive charged surface: 180.922  Negative charged surface: 321.15  Volume: 276.875
  Hydrophobic surface: 213.279  Hydrophilic surface: 288.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01244465
ENAMINE-ZINC01795958