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PUBCHEM-ZINC06850642

 MMsINC code: MMs03874280
Type: Ionized
Formula: C5H6O4S-2
SMILES:   S(C(C(=O)[O-])C)CC(=O)[O-]
InChI:   InChI=1/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.165 g/mol  logS: -1.42221  SlogP: -2.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12501  Sterimol/B1: 2.11729  Sterimol/B2: 2.74345  Sterimol/B3: 3.13845
  Sterimol/B4: 5.2984  Sterimol/L: 10.1333 
 
 Surface and Volume Properties
  Accessible surface: 321.339  Positive charged surface: 125.737  Negative charged surface: 195.602  Volume: 130.875
  Hydrophobic surface: 95.9039  Hydrophilic surface: 225.4351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03874279
PUBCHEM-ZINC06850642