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PUBCHEM-ZINC05846281

 MMsINC code: MMs03413754
Type: Neutral
Formula: C7H10NO4S+
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/p+1

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Potential Energy
Epot(MMFF94)=16.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.27147  SlogP: -0.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094243  Sterimol/B1: 2.67852  Sterimol/B2: 3.56582  Sterimol/B3: 3.85466
  Sterimol/B4: 4.01715  Sterimol/L: 12.7284 
 
 Surface and Volume Properties
  Accessible surface: 383.787  Positive charged surface: 222.572  Negative charged surface: 161.215  Volume: 167.375
  Hydrophobic surface: 208.998  Hydrophilic surface: 174.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03413755
PUBCHEM-ZINC05846281