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PUBCHEM-ZINC06258389

 MMsINC code: MMs03644024
Type: Neutral
Formula: C8H12NO4S+
SMILES:   S(O)(=O)(=O)CCCO[n+]1ccccc1
InChI:   InChI=1/C8H11NO4S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/p+1

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Potential Energy
Epot(MMFF94)=37.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.35146  SlogP: -0.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248397  Sterimol/B1: 3.04592  Sterimol/B2: 3.0482  Sterimol/B3: 3.41788
  Sterimol/B4: 4.36423  Sterimol/L: 14.6929 
 
 Surface and Volume Properties
  Accessible surface: 422.257  Positive charged surface: 254.455  Negative charged surface: 167.803  Volume: 186.125
  Hydrophobic surface: 262.204  Hydrophilic surface: 160.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03644025
PUBCHEM-ZINC06258389