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NCID-ZINC01530527

 MMsINC code: MMs02218800
Type: Neutral
Formula: C6H6O5S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.175 g/mol  logS: -0.71105  SlogP: -0.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504446  Sterimol/B1: 2.64399  Sterimol/B2: 2.73746  Sterimol/B3: 2.8833
  Sterimol/B4: 5.08813  Sterimol/L: 10.529 
 
 Surface and Volume Properties
  Accessible surface: 336.002  Positive charged surface: 159.058  Negative charged surface: 176.943  Volume: 140
  Hydrophobic surface: 118.589  Hydrophilic surface: 217.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02218801
NCID-ZINC01530527