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PUBCHEM-ZINC05112679

 MMsINC code: MMs03201102
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)=85.354 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: 0.149694  Sterimol/B1: 3.22935  Sterimol/B2: 3.25152  Sterimol/B3: 3.36611
  Sterimol/B4: 3.57114  Sterimol/L: 12.2168 
 
 Surface and Volume Properties
  Accessible surface: 363.568  Positive charged surface: 148.368  Negative charged surface: 215.2  Volume: 168.25
  Hydrophobic surface: 64.3792  Hydrophilic surface: 299.1888
 
 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


MMs03201103
PUBCHEM-ZINC05112679