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NCID-ZINC01758499

 MMsINC code: MMs02365976
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+/m1/s1

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Potential Energy
Epot(MMFF94)=52.8307 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: 0.103208  Sterimol/B1: 2.06698  Sterimol/B2: 2.97679  Sterimol/B3: 3.83096
  Sterimol/B4: 7.16431  Sterimol/L: 12.3788 
 
 Surface and Volume Properties
  Accessible surface: 425.344  Positive charged surface: 263.518  Negative charged surface: 161.825  Volume: 193.125
  Hydrophobic surface: 234.214  Hydrophilic surface: 191.13
 
 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:


MMs02365975
NCID-ZINC01758499