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ASINEX-ZINC00358954

 MMsINC code: MMs00123938
Type: Neutral
Formula: C18H18O4S
SMILES:   S(=O)(=O)(c1cc(CC=C)c(O)cc1)c1cc(CC=C)c(O)cc1
InChI:   InChI=1/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -4.94185  SlogP: 3.38754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971538  Sterimol/B1: 3.23605  Sterimol/B2: 4.00946  Sterimol/B3: 4.31345
  Sterimol/B4: 7.15781  Sterimol/L: 15.4502 
 
 Surface and Volume Properties
  Accessible surface: 576.038  Positive charged surface: 323.521  Negative charged surface: 252.517  Volume: 311
  Hydrophobic surface: 357.351  Hydrophilic surface: 218.687
 
 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: no related molecules available.