|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11N3S2/c17-9-13-5-6-14(15-4-2-8-20-15)19-16(13)21-11-12-3-1-7-18-10-12/h1-8,10H,11H2
|
|
chemicalCompound:standardIn... |
FAFGIEJBQHSQSU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
N#Cc1ccc(nc1SCc2cccnc2)c3cccs3
|
|
chemicalCompound:molecularF... |
C16H11N3S2
|
|
chemicalCompound:moleculeId |
954557
|
|
chemicalCompound:mwFreebase |
309.409
|
|
chemicalCompound:alogp |
3.972
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
103.11
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.544
|
|
chemicalCompound:acdLogD |
2.543
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
309.409
|
|
chemicalCompound:acdMostBpk... |
4.495
|
|
chemicalCompound:chemblId |
CHEMBL1530673
|
|
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:3656980,
activity:3700115,
activity:3700329,
activity:3707056,
activity:3950610,
activity:4328579,
activity:4694057,
activity:4767366,
activity:4843533,
activity:4905892,
activity:4962056,
activity:5008724,
activity:5422996,
activity:5656701,
activity:5662213,
activity:5856879,
activity:5861088,
activity:5878773,
activity:6610444,
activity:6850712,
activity:7122022,
activity:7447019,
activity:7483448,
activity:7556587
|
