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NCID-ZINC01764308

 MMsINC code: MMs02368929
Type: Neutral
Formula: C6H10O6S
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)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.206 g/mol  logS: -0.34781  SlogP: -0.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171713  Sterimol/B1: 2.17109  Sterimol/B2: 2.41219  Sterimol/B3: 4.49414
  Sterimol/B4: 4.63574  Sterimol/L: 11.784 
 
 Surface and Volume Properties
  Accessible surface: 357.356  Positive charged surface: 183.644  Negative charged surface: 173.712  Volume: 162.875
  Hydrophobic surface: 97.9315  Hydrophilic surface: 259.4245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02368930
NCID-ZINC01764308