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PUBCHEM-ZINC05112678

 MMsINC code: MMs03201100
Type: Neutral
Formula: C6H9F3O4S
SMILES:   S=CC(O)C(O)C(O)C(O)C(F)(F)F
InChI:   InChI=1/C6H9F3O4S/c7-6(8,9)5(13)4(12)3(11)2(10)1-14/h1-5,10-13H/t2-,3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=89.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.194 g/mol  logS: -1.1492  SlogP: -0.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114574  Sterimol/B1: 2.89912  Sterimol/B2: 3.07881  Sterimol/B3: 3.12162
  Sterimol/B4: 3.84932  Sterimol/L: 12.3141 
 
 Surface and Volume Properties
  Accessible surface: 365.153  Positive charged surface: 152.439  Negative charged surface: 212.714  Volume: 166.875
  Hydrophobic surface: 66.2145  Hydrophilic surface: 298.9385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03201101
PUBCHEM-ZINC05112678