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PUBCHEM-ZINC05112679

 MMsINC code: MMs03201103
Type: Ionized
Formula: C6H8F3O4S-
SMILES:   S=CC(O)C(O)C(O)C([O-])C(F)(F)F
InChI:   InChI=1/C6H8F3O4S/c7-6(8,9)5(13)4(12)3(11)2(10)1-14/h1-5,10-12H/q-1/t2-,3-,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=63.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.186 g/mol  logS: -1.22072  SlogP: -0.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887877  Sterimol/B1: 2.84984  Sterimol/B2: 3.08701  Sterimol/B3: 3.1325
  Sterimol/B4: 3.8717  Sterimol/L: 12.7814 
 
 Surface and Volume Properties
  Accessible surface: 370.454  Positive charged surface: 136.263  Negative charged surface: 234.191  Volume: 165.25
  Hydrophobic surface: 78.3277  Hydrophilic surface: 292.1263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03201102
PUBCHEM-ZINC05112679