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NCID-ZINC01758497

 MMsINC code: MMs02365974
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)=54.4083 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: 0.0754387  Sterimol/B1: 2.26591  Sterimol/B2: 3.48312  Sterimol/B3: 3.5048
  Sterimol/B4: 5.20378  Sterimol/L: 13.905 
 
 Surface and Volume Properties
  Accessible surface: 425.94  Positive charged surface: 258.515  Negative charged surface: 167.424  Volume: 193.375
  Hydrophobic surface: 233.626  Hydrophilic surface: 192.314
 
 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:


MMs02365973
NCID-ZINC01758497