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CHEMBRIDGE-ZINC04950969

 MMsINC code: MMs00813718
Type: Ionized
Formula: C4H6O4S-2
SMILES:   S(=O)([O-])CC(C(=O)[O-])C
InChI:   InChI=1/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.154 g/mol  logS: -0.17207  SlogP: -1.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27407  Sterimol/B1: 2.31078  Sterimol/B2: 2.69532  Sterimol/B3: 3.67604
  Sterimol/B4: 4.76245  Sterimol/L: 9.39821 
 
 Surface and Volume Properties
  Accessible surface: 295.585  Positive charged surface: 130.048  Negative charged surface: 165.536  Volume: 116.75
  Hydrophobic surface: 118.171  Hydrophilic surface: 177.414
 
 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:


MMs00813717
CHEMBRIDGE-ZINC04950969