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PUBCHEM-ZINC06411661

 MMsINC code: MMs03714858
Type: Ionized
Formula: C4H6O5S-2
SMILES:   S(=O)(=O)([O-])C(CC)C(=O)[O-]
InChI:   InChI=1/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=14.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.153 g/mol  logS: -0.46788  SlogP: -1.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272878  Sterimol/B1: 2.75113  Sterimol/B2: 3.40617  Sterimol/B3: 3.58607
  Sterimol/B4: 4.1143  Sterimol/L: 8.59187 
 
 Surface and Volume Properties
  Accessible surface: 298.164  Positive charged surface: 111.256  Negative charged surface: 186.908  Volume: 120.25
  Hydrophobic surface: 97.7723  Hydrophilic surface: 200.3917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 5  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:


MMs03714857
PUBCHEM-ZINC06411661