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PUBCHEM-ZINC03040306

 MMsINC code: MMs02984575
Type: Ionized
Formula: C5H11O6S-
SMILES:   S(=O)(=O)([O-])C(O)(COCCO)C
InChI:   InChI=1/C5H12O6S/c1-5(7,12(8,9)10)4-11-3-2-6/h6-7H,2-4H2,1H3,(H,8,9,10)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.203 g/mol  logS: 0.19666  SlogP: -1.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161259  Sterimol/B1: 2.08152  Sterimol/B2: 2.72914  Sterimol/B3: 3.89488
  Sterimol/B4: 5.0075  Sterimol/L: 11.6288 
 
 Surface and Volume Properties
  Accessible surface: 359.094  Positive charged surface: 203.633  Negative charged surface: 155.461  Volume: 155
  Hydrophobic surface: 166.76  Hydrophilic surface: 192.334
 
 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:


MMs02984574
PUBCHEM-ZINC03040306