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IFLAB-ZINC04306799

 MMsINC code: MMs02038705
Type: Ionized
Formula: C13H15NO6S-2
SMILES:   S(=O)(=O)(N(CCCC(=O)[O-])C)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C13H17NO6S/c1-9-5-6-10(13(17)18)8-11(9)21(19,20)14(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)/p-2

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Potential Energy
Epot(MMFF94)=28.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.33 g/mol  logS: -2.02874  SlogP: -1.49088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362102  Sterimol/B1: 2.76889  Sterimol/B2: 2.86163  Sterimol/B3: 6.67482
  Sterimol/B4: 6.82477  Sterimol/L: 12.8076 
 
 Surface and Volume Properties
  Accessible surface: 491.662  Positive charged surface: 241.342  Negative charged surface: 250.32  Volume: 270.25
  Hydrophobic surface: 250.288  Hydrophilic surface: 241.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02038704
IFLAB-ZINC04306799