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CHEMDIV-ZINC02689340

 MMsINC code: MMs00884257
Type: Neutral
Formula: C18H16O7S
SMILES:   S(=O)(=O)(C1=Cc2c(OC1=O)c(OC)ccc2)c1cc(OC)ccc1OC
InChI:   InChI=1/C18H16O7S/c1-22-12-7-8-13(23-2)15(10-12)26(20,21)16-9-11-5-4-6-14(24-3)17(11)25-18(16)19/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.385 g/mol  logS: -4.92272  SlogP: 2.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113557  Sterimol/B1: 3.07051  Sterimol/B2: 3.34129  Sterimol/B3: 5.65113
  Sterimol/B4: 7.05296  Sterimol/L: 16.1829 
 
 Surface and Volume Properties
  Accessible surface: 590.273  Positive charged surface: 392.849  Negative charged surface: 197.424  Volume: 321.75
  Hydrophobic surface: 471.23  Hydrophilic surface: 119.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.