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CHEMDIV-ZINC00137368

 MMsINC code: MMs00834407
Type: Ionized
Formula: C12H13NO6S-2
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO6S/c1-7(2)10(12(16)17)13-20(18,19)9-5-3-4-8(6-9)11(14)15/h3-7,10,13H,1-2H3,(H,14,15)(H,16,17)/p-2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.43975  SlogP: -1.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2078  Sterimol/B1: 2.80439  Sterimol/B2: 4.40301  Sterimol/B3: 5.04265
  Sterimol/B4: 6.39713  Sterimol/L: 12.8661 
 
 Surface and Volume Properties
  Accessible surface: 470.79  Positive charged surface: 209.13  Negative charged surface: 261.66  Volume: 250.125
  Hydrophobic surface: 218.979  Hydrophilic surface: 251.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00834406
CHEMDIV-ZINC00137368