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PUBCHEM-ZINC06093557

 MMsINC code: MMs03539772
Type: Ionized
Formula: C6H5O6S-
SMILES:   S(OCc1oc(cc1)C=O)(=O)(=O)[O-]
InChI:   InChI=1/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.97704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: -1.61567  SlogP: 0.3353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329988  Sterimol/B1: 2.3732  Sterimol/B2: 3.03576  Sterimol/B3: 3.04082
  Sterimol/B4: 5.03569  Sterimol/L: 12.2115 
 
 Surface and Volume Properties
  Accessible surface: 365.224  Positive charged surface: 146.527  Negative charged surface: 218.697  Volume: 150
  Hydrophobic surface: 147.955  Hydrophilic surface: 217.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03539771
PUBCHEM-ZINC06093557