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NCID-ZINC01764305

 MMsINC code: MMs02368926
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.77163 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: 0.254432  Sterimol/B1: 2.12865  Sterimol/B2: 2.9378  Sterimol/B3: 4.27414
  Sterimol/B4: 5.03274  Sterimol/L: 10.0331 
 
 Surface and Volume Properties
  Accessible surface: 349.179  Positive charged surface: 133.04  Negative charged surface: 216.139  Volume: 157.5
  Hydrophobic surface: 103.94  Hydrophilic surface: 245.239
 
 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:


MMs02368925
NCID-ZINC01764305