|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C28H21NO3S/c30-27-24-12-11-23(31-18-20-7-3-1-4-8-20)17-25(24)32-28(26(27)22-9-5-2-6-10-22)33-19-21-13-15-29-16-14-21/h1-17H,18-19H2
|
|
chemicalCompound:standardIn... |
LETKTNKPQWCFSX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1C(=C(Oc2cc(OCc3ccccc3)ccc12)SCc4ccncc4)c5ccccc5
|
|
chemicalCompound:molecularF... |
C28H21NO3S
|
|
chemicalCompound:moleculeId |
311972
|
|
chemicalCompound:mwFreebase |
451.536
|
|
chemicalCompound:alogp |
6.089
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
73.72
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.51
|
|
chemicalCompound:acdLogD |
5.506
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
451.536
|
|
chemicalCompound:acdMostBpk... |
5.345
|
|
chemicalCompound:chemblId |
CHEMBL188664
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
|
