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PUBCHEM-ZINC05112936

 MMsINC code: MMs03201362
Type: Ionized
Formula: C6H8O4S-2
SMILES:   SCC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10O4S/c7-5(8)2-1-4(3-11)6(9)10/h4,11H,1-3H2,(H,7,8)(H,9,10)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.192 g/mol  logS: -0.93175  SlogP: -2.1876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136615  Sterimol/B1: 2.96626  Sterimol/B2: 2.98478  Sterimol/B3: 3.45734
  Sterimol/B4: 4.66742  Sterimol/L: 10.7058 
 
 Surface and Volume Properties
  Accessible surface: 338.803  Positive charged surface: 144.88  Negative charged surface: 193.923  Volume: 146
  Hydrophobic surface: 107.541  Hydrophilic surface: 231.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03201361
PUBCHEM-ZINC05112936