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PUBCHEM-ZINC03069096

 MMsINC code: MMs02989045
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.289 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: 0.104933  Sterimol/B1: 3.80698  Sterimol/B2: 3.9555  Sterimol/B3: 4.15095
  Sterimol/B4: 6.23096  Sterimol/L: 14.3082 
 
 Surface and Volume Properties
  Accessible surface: 513.225  Positive charged surface: 229.536  Negative charged surface: 273.67  Volume: 271.5
  Hydrophobic surface: 320.88  Hydrophilic surface: 192.345
 
 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.