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PUBCHEM-ZINC05112689

 MMsINC code: MMs03201111
Type: Ionized
Formula: C7H11O6S-
SMILES:   S(=O)(=O)([O-])CC(O)COCC#CCO
InChI:   InChI=1/C7H12O6S/c8-3-1-2-4-13-5-7(9)6-14(10,11)12/h7-9H,3-6H2,(H,10,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.225 g/mol  logS: -0.34841  SlogP: -2.09519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485858  Sterimol/B1: 3.25146  Sterimol/B2: 3.41343  Sterimol/B3: 3.57549
  Sterimol/B4: 3.84026  Sterimol/L: 15.4996 
 
 Surface and Volume Properties
  Accessible surface: 425.931  Positive charged surface: 226.422  Negative charged surface: 199.509  Volume: 183.125
  Hydrophobic surface: 154.997  Hydrophilic surface: 270.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03201110
PUBCHEM-ZINC05112689