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PUBCHEM-ZINC00360762

 MMsINC code: MMs02662449
Type: Neutral
Formula: C14H14O5S2
SMILES:   S(=O)(=O)(C)c1ccc(Oc2ccc(S(=O)(=O)C)cc2)cc1
InChI:   InChI=1/C14H14O5S2/c1-20(15,16)13-7-3-11(4-8-13)19-12-5-9-14(10-6-12)21(2,17)18/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.393 g/mol  logS: -3.44897  SlogP: 2.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651057  Sterimol/B1: 2.74797  Sterimol/B2: 3.13576  Sterimol/B3: 4.33578
  Sterimol/B4: 5.92598  Sterimol/L: 16.8132 
 
 Surface and Volume Properties
  Accessible surface: 534.874  Positive charged surface: 251.227  Negative charged surface: 283.647  Volume: 274.75
  Hydrophobic surface: 404.27  Hydrophilic surface: 130.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.