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NCID-ZINC01764306

 MMsINC code: MMs02368928
Type: Ionized
Formula: C6H8O6S-2
SMILES:   S(=O)(=O)(C(C(=O)[O-])C)C(C(=O)[O-])C
InChI:   InChI=1/C6H10O6S/c1-3(5(7)8)13(11,12)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,4+

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Potential Energy
Epot(MMFF94)=-6.65272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.19 g/mol  logS: -0.86871  SlogP: -3.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256219  Sterimol/B1: 2.68806  Sterimol/B2: 3.10131  Sterimol/B3: 4.26937
  Sterimol/B4: 4.30247  Sterimol/L: 10.0416 
 
 Surface and Volume Properties
  Accessible surface: 345.249  Positive charged surface: 142.371  Negative charged surface: 202.878  Volume: 157.5
  Hydrophobic surface: 111.836  Hydrophilic surface: 233.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02368927
NCID-ZINC01764306