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PUBCHEM-ZINC05431155

 MMsINC code: MMs03267931
Type: Ionized
Formula: C7H8O5S-2
SMILES:   S(C(CC(=O)C)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C7H10O5S/c1-4(8)2-5(7(11)12)13-3-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=52.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.202 g/mol  logS: -1.31563  SlogP: -2.4329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13037  Sterimol/B1: 2.77794  Sterimol/B2: 2.86091  Sterimol/B3: 3.77725
  Sterimol/B4: 6.17348  Sterimol/L: 10.4878 
 
 Surface and Volume Properties
  Accessible surface: 381.094  Positive charged surface: 156.72  Negative charged surface: 224.374  Volume: 167.625
  Hydrophobic surface: 148.358  Hydrophilic surface: 232.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03267930
PUBCHEM-ZINC05431155