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CHEMDIV-ZINC00042385

 MMsINC code: MMs00829742
Type: Neutral
Formula: C7H8O4S2
SMILES:   s1c(S(=O)(=O)C)c(cc1C)C(O)=O
InChI:   InChI=1/C7H8O4S2/c1-4-3-5(6(8)9)7(12-4)13(2,10)11/h3H,1-2H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -1.77337  SlogP: 1.15822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944808  Sterimol/B1: 2.80815  Sterimol/B2: 3.55065  Sterimol/B3: 3.64776
  Sterimol/B4: 5.76765  Sterimol/L: 10.9963 
 
 Surface and Volume Properties
  Accessible surface: 370.39  Positive charged surface: 172.769  Negative charged surface: 197.62  Volume: 171
  Hydrophobic surface: 231.704  Hydrophilic surface: 138.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00829743
CHEMDIV-ZINC00042385