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PUBCHEM-ZINC05846281

 MMsINC code: MMs03413755
Type: Ionized
Formula: C7H9NO4S
SMILES:   S(OCC[n+]1ccccc1)(=O)(=O)[O-]
InChI:   InChI=1/C7H9NO4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.19808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -0.34299  SlogP: -0.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111871  Sterimol/B1: 3.35551  Sterimol/B2: 3.41127  Sterimol/B3: 3.46257
  Sterimol/B4: 4.39075  Sterimol/L: 11.8912 
 
 Surface and Volume Properties
  Accessible surface: 364.429  Positive charged surface: 194.005  Negative charged surface: 170.425  Volume: 167.25
  Hydrophobic surface: 211.003  Hydrophilic surface: 153.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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:


MMs03413754
PUBCHEM-ZINC05846281