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PUBCHEM-ZINC06525036

 MMsINC code: MMs03783059
Type: Neutral
Formula: C19H16O5S
SMILES:   S1C\C(=C/c2cc(O)c(O)cc2)\C(=O)/C(/C1)=C/c1cc(O)c(O)cc1
InChI:   InChI=1/C19H16O5S/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,20-23H,9-10H2/b13-5-,14-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.398 g/mol  logS: -4.18143  SlogP: 3.2919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376233  Sterimol/B1: 2.74448  Sterimol/B2: 4.29161  Sterimol/B3: 5.02541
  Sterimol/B4: 5.85267  Sterimol/L: 16.016 
 
 Surface and Volume Properties
  Accessible surface: 571.699  Positive charged surface: 324.611  Negative charged surface: 247.088  Volume: 315.625
  Hydrophobic surface: 299.677  Hydrophilic surface: 272.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.