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NCID-ZINC01758500

 MMsINC code: MMs02365978
Type: Ionized
Formula: C7H13O7S-
SMILES:   S(=O)(=O)([O-])C(O)C(=O)C(OCCOC)C
InChI:   InChI=1/C7H14O7S/c1-5(14-4-3-13-2)6(8)7(9)15(10,11)12/h5,7,9H,3-4H2,1-2H3,(H,10,11,12)/p-1/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=51.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.24 g/mol  logS: -0.30464  SlogP: -1.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870132  Sterimol/B1: 2.00232  Sterimol/B2: 3.15636  Sterimol/B3: 3.887
  Sterimol/B4: 7.00537  Sterimol/L: 12.4945 
 
 Surface and Volume Properties
  Accessible surface: 420.612  Positive charged surface: 259.008  Negative charged surface: 161.604  Volume: 194.25
  Hydrophobic surface: 230.512  Hydrophilic surface: 190.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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:


MMs02365977
NCID-ZINC01758500