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NCID-ZINC01530527

 MMsINC code: MMs02218801
Type: Ionized
Formula: C6H5O5S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c(O)cc1
InChI:   InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: -0.78257  SlogP: 0.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040782  Sterimol/B1: 2.58867  Sterimol/B2: 2.79298  Sterimol/B3: 3.22254
  Sterimol/B4: 5.24176  Sterimol/L: 9.9692 
 
 Surface and Volume Properties
  Accessible surface: 324.465  Positive charged surface: 123.705  Negative charged surface: 200.76  Volume: 138.125
  Hydrophobic surface: 124.545  Hydrophilic surface: 199.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02218800
NCID-ZINC01530527