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PUBCHEM-ZINC03132734

 MMsINC code: MMs02999234
Type: Ionized
Formula: C8H17O3S-
SMILES:   S(=O)(=O)([O-])C(CCCCCC)C
InChI:   InChI=1/C8H18O3S/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=8.89182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.287 g/mol  logS: -2.59968  SlogP: 1.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058843  Sterimol/B1: 2.82882  Sterimol/B2: 3.68035  Sterimol/B3: 3.79211
  Sterimol/B4: 4.01258  Sterimol/L: 13.6201 
 
 Surface and Volume Properties
  Accessible surface: 413.029  Positive charged surface: 263.278  Negative charged surface: 149.751  Volume: 187.25
  Hydrophobic surface: 273.344  Hydrophilic surface: 139.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02999233
PUBCHEM-ZINC03132734