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CHEMBRIDGE-ZINC04950960

 MMsINC code: MMs00813715
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-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1283 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: 0.207733  Sterimol/B1: 2.2731  Sterimol/B2: 2.78714  Sterimol/B3: 3.1188
  Sterimol/B4: 4.51547  Sterimol/L: 9.39282 
 
 Surface and Volume Properties
  Accessible surface: 295.92  Positive charged surface: 131.9  Negative charged surface: 164.02  Volume: 116.375
  Hydrophobic surface: 121.849  Hydrophilic surface: 174.071
 
 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:


MMs00813714
CHEMBRIDGE-ZINC04950960