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NCID-ZINC01714123

 MMsINC code: MMs02340456
Type: Ionized
Formula: C9H3F3O6S2-2
SMILES:   S(SC(F)(F)F)(=O)(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H5F3O6S2/c10-9(11,12)19-20(17,18)6-2-4(7(13)14)1-5(3-6)8(15)16/h1-3H,(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=15.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.243 g/mol  logS: -4.22802  SlogP: -0.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819942  Sterimol/B1: 3.31518  Sterimol/B2: 3.67021  Sterimol/B3: 4.82649
  Sterimol/B4: 5.3521  Sterimol/L: 12.514 
 
 Surface and Volume Properties
  Accessible surface: 432.982  Positive charged surface: 77.4963  Negative charged surface: 355.485  Volume: 213.375
  Hydrophobic surface: 67.8847  Hydrophilic surface: 365.0973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02340455
NCID-ZINC01714123