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NCID-ZINC01669676

 MMsINC code: MMs02305728
Type: Ionized
Formula: C7H7O4S-
SMILES:   S(=O)(=O)([O-])C(O)c1ccccc1
InChI:   InChI=1/C7H8O4S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -1.1287  SlogP: 0.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121894  Sterimol/B1: 3.06878  Sterimol/B2: 3.62153  Sterimol/B3: 3.66547
  Sterimol/B4: 3.77313  Sterimol/L: 10.877 
 
 Surface and Volume Properties
  Accessible surface: 338.132  Positive charged surface: 140.374  Negative charged surface: 197.758  Volume: 150.625
  Hydrophobic surface: 195.677  Hydrophilic surface: 142.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02305727
NCID-ZINC01669676