|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H16N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-13,20H,1H3/b14-12+,17-13-
|
|
chemicalCompound:standardIn... |
DMYRIVYLLBJZLW-PZAFVPBJSA-N
|
|
chemicalCompound:canonicalS... |
C\C(=C/c1ccccc1)\C=C\2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O
|
|
chemicalCompound:molecularF... |
C19 H16 N2 O3 S3
|
|
chemicalCompound:moleculeId |
337363
|
|
chemicalCompound:mwFreebase |
416.537
|
|
chemicalCompound:alogp |
4.498
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
132.25
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
4.628
|
|
chemicalCompound:acdLogP |
3.714
|
|
chemicalCompound:acdLogD |
1.781
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
416.537
|
|
chemicalCompound:chemblId |
CHEMBL381033
|
|
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 |
activity:1676547,
activity:1676587,
activity:1676618,
activity:3621426,
activity:3766438,
activity:4012733,
activity:4436168,
activity:4516249,
activity:4717988,
activity:4921717,
activity:4990503,
activity:5030415,
activity:5372653,
activity:5511337,
activity:5700880,
activity:5773718,
activity:5782926,
activity:5807987,
activity:5973470,
activity:6438992,
activity:6467947,
activity:6760340,
activity:6888461,
activity:6958673,
activity:7071047,
activity:7240317,
activity:7301929,
activity:7340943,
activity:7366255,
activity:7399855
|
