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ENAMINE-ZINC01795958

 MMsINC code: MMs01244465
Type: Neutral
Formula: C12H14F3NO4S2
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)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.373 g/mol  logS: -3.4689  SlogP: 2.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351005  Sterimol/B1: 2.5034  Sterimol/B2: 3.91188  Sterimol/B3: 5.52464
  Sterimol/B4: 9.14728  Sterimol/L: 11.2574 
 
 Surface and Volume Properties
  Accessible surface: 521.011  Positive charged surface: 216.475  Negative charged surface: 304.536  Volume: 274.875
  Hydrophobic surface: 223.266  Hydrophilic surface: 297.745
 
 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


MMs01244466
ENAMINE-ZINC01795958