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PUBCHEM-ZINC02243850

 MMsINC code: MMs02884568
Type: Ionized
Formula: C6H9O5S-
SMILES:   S(=O)(=O)([O-])CC(O)COCC#C
InChI:   InChI=1/C6H10O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h1,6-7H,3-5H2,(H,8,9,10)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: -0.54136  SlogP: -1.45769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735816  Sterimol/B1: 3.17594  Sterimol/B2: 3.2397  Sterimol/B3: 3.64974
  Sterimol/B4: 3.9188  Sterimol/L: 13.568 
 
 Surface and Volume Properties
  Accessible surface: 374.061  Positive charged surface: 162.938  Negative charged surface: 211.123  Volume: 157.375
  Hydrophobic surface: 192.103  Hydrophilic surface: 181.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02884567
PUBCHEM-ZINC02243850