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PUBCHEM-ZINC05420399

 MMsINC code: MMs03263817
Type: Ionized
Formula: C10H16O5S-2
SMILES:   S(C(CC(=O)[O-])C(=O)[O-])CCOCCCC
InChI:   InChI=1/C10H18O5S/c1-2-3-4-15-5-6-16-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.299 g/mol  logS: -2.16376  SlogP: -1.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418068  Sterimol/B1: 2.92899  Sterimol/B2: 3.83674  Sterimol/B3: 4.36116
  Sterimol/B4: 4.60305  Sterimol/L: 16.0642 
 
 Surface and Volume Properties
  Accessible surface: 496.825  Positive charged surface: 299.614  Negative charged surface: 197.211  Volume: 228.625
  Hydrophobic surface: 274.919  Hydrophilic surface: 221.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03263816
PUBCHEM-ZINC05420399