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PUBCHEM-ZINC03069097

 MMsINC code: MMs02989046
Type: Neutral
Formula: C14H14O6S2
SMILES:   S(OC1CS(=O)(=O)CC1O)(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H14O6S2/c15-13-8-21(16,17)9-14(13)20-22(18,19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-15H,8-9H2/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.392 g/mol  logS: -3.71548  SlogP: 0.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121912  Sterimol/B1: 2.7854  Sterimol/B2: 3.42835  Sterimol/B3: 3.95154
  Sterimol/B4: 6.17155  Sterimol/L: 15.1808 
 
 Surface and Volume Properties
  Accessible surface: 516.247  Positive charged surface: 239.472  Negative charged surface: 267.332  Volume: 272.25
  Hydrophobic surface: 338.128  Hydrophilic surface: 178.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.