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NCID-ZINC01764769

 MMsINC code: MMs02369171
Type: Ionized
Formula: C4H6O5S-2
SMILES:   S(=O)(=O)([O-])C(CC(=O)[O-])C
InChI:   InChI=1/C4H8O5S/c1-3(2-4(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)=21.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.153 g/mol  logS: -0.14803  SlogP: -1.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283007  Sterimol/B1: 2.47743  Sterimol/B2: 3.29681  Sterimol/B3: 3.33783
  Sterimol/B4: 5.41362  Sterimol/L: 8.91995 
 
 Surface and Volume Properties
  Accessible surface: 298.299  Positive charged surface: 108.815  Negative charged surface: 189.484  Volume: 122
  Hydrophobic surface: 86.833  Hydrophilic surface: 211.466
 
 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:


MMs02369170
NCID-ZINC01764769