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ENAMINE-ZINC02641479

 MMsINC code: MMs01269385
Type: Ionized
Formula: C12H13NO7S-2
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])C(=O)[O-])c1ccc(OCC)cc1
InChI:   InChI=1/C12H15NO7S/c1-2-20-8-3-5-9(6-4-8)21(18,19)13-10(12(16)17)7-11(14)15/h3-6,10,13H,2,7H2,1H3,(H,14,15)(H,16,17)/p-2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.302 g/mol  logS: -1.99495  SlogP: -2.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118035  Sterimol/B1: 3.56798  Sterimol/B2: 3.82254  Sterimol/B3: 4.77365
  Sterimol/B4: 5.58722  Sterimol/L: 15.4213 
 
 Surface and Volume Properties
  Accessible surface: 504.979  Positive charged surface: 241.918  Negative charged surface: 263.061  Volume: 257.5
  Hydrophobic surface: 247.419  Hydrophilic surface: 257.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01269384
ENAMINE-ZINC02641479