|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H9ClN2OS/c12-7-1-3-8(4-2-7)14-11(15)10-9(13-14)5-6-16-10/h1-4,15H,5-6H2
|
|
chemicalCompound:standardIn... |
ZNJIWTADQAGNCG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1c2SCCc2nn1c3ccc(Cl)cc3
|
|
chemicalCompound:molecularF... |
C11 H9 Cl N2 O S
|
|
chemicalCompound:moleculeId |
140022
|
|
chemicalCompound:mwFreebase |
252.72
|
|
chemicalCompound:alogp |
3.362
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
63.35
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.27
|
|
chemicalCompound:acdLogP |
0.745
|
|
chemicalCompound:acdLogD |
0.367
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
252.72
|
|
chemicalCompound:acdMostBpk... |
2.617
|
|
chemicalCompound:chemblId |
CHEMBL85772
|
|
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:269036,
activity:269037,
activity:269038,
activity:269039,
activity:269040,
activity:269041,
activity:269042,
activity:269043,
activity:269044,
activity:269045,
activity:269046,
activity:269047,
activity:269048,
activity:269049
|
