|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H13NO2S/c1-17-12-8-7-10(9-13(12)18-2)15-16-11-5-3-4-6-14(11)19-15/h3-9H,1-2H3
|
|
chemicalCompound:standardIn... |
JMSHSEQKUVZWNO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1OC)c2nc3ccccc3s2
|
|
chemicalCompound:molecularF... |
C15H13NO2S
|
|
chemicalCompound:moleculeId |
335651
|
|
chemicalCompound:mwFreebase |
271.334
|
|
chemicalCompound:alogp |
3.806
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
59.59
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.803
|
|
chemicalCompound:acdLogD |
3.803
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
271.334
|
|
chemicalCompound:acdMostBpk... |
0.858
|
|
chemicalCompound:chemblId |
CHEMBL201610
|
|
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:1667897,
activity:1667898,
activity:1667899,
activity:1667900,
activity:1669151,
activity:1669153,
activity:2391536,
activity:2391557,
activity:2391603,
activity:2391616,
activity:2391663,
activity:6150743,
activity:6296200,
activity:6296232,
activity:6296258,
activity:8237753,
activity:8248082,
activity:8360461,
activity:8388365,
activity:8429671,
activity:8467807,
activity:8509585,
activity:8556911,
activity:8626395,
activity:8715951,
activity:8835048,
activity:8846686,
activity:8875485,
activity:8886751,
activity:8950407,
activity:8992018,
activity:9012968,
activity:9050719,
activity:9100571,
activity:9167362,
activity:9280027,
activity:9339900,
activity:9405039,
activity:9411793,
activity:9488215,
activity:9490750,
activity:9522613,
activity:9659394,
activity:9704358,
activity:9831398,
activity:9846665,
activity:9880166,
activity:10051837,
activity:10129688,
activity:10133896,
activity:10238000,
activity:10295030,
activity:10388842,
activity:10407361,
activity:10482181,
activity:10500659,
activity:10571145,
activity:10688184,
activity:10734106,
activity:10781554
|
