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PUBCHEM-ZINC02671167

 MMsINC code: MMs02908881
Type: Ionized
Formula: C12H13NO6S-2
SMILES:   S(=O)(=O)(NCCCC(=O)[O-])c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C12H15NO6S/c1-8-4-5-9(12(16)17)7-10(8)20(18,19)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=11.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -1.95316  SlogP: -1.83308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130578  Sterimol/B1: 2.11626  Sterimol/B2: 2.87156  Sterimol/B3: 5.10887
  Sterimol/B4: 8.06887  Sterimol/L: 14.306 
 
 Surface and Volume Properties
  Accessible surface: 497.978  Positive charged surface: 228.442  Negative charged surface: 269.537  Volume: 253.75
  Hydrophobic surface: 235.496  Hydrophilic surface: 262.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02908880
PUBCHEM-ZINC02671167