LigandBoxID:D02612

NAME:Thiothixene hydrochloride;Thiothixene dihydrochloride dihydrate;Tiotixene dihydrochloride;Thiothixene hydrochloride
SMILES: CN1CCN(CC1)CCC=C4c2ccccc2Sc3ccc(S(N(C)C)(=O)=O)cc43

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02612

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H31N3O2S2 445.650 2 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 -8.3540 -12.3900
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.243021011E+01 0.383967053E-04 - 1.5006

Links to the same SMILES compounds

LIGANDBOX 02004491 D00374
CHEMBL CHEMBL1200902 CHEMBL1201
ZINC ZINC19795969 ZINC19795969 ZINC29747244 ZINC29747244 ZINC30690433
ZINC30690433
PUBCHEM 11954259 11957704 28360789 36990278 45109958
45109959 45109960 45109961 45110084 45110085 45110086
45110087 45110209 45110210 45110211 45110212 45110328
45110329 45110330 45110331 45110453 45110454 45110455
45110456 45110582 45110583 45110584 45110585 45110586
45110714 45110715 45110716 45110717 45110855 45110856
45110857 45110858 45110859 45111136 45111281 45111282
45111283 45111284 45111432 45111433 45111434 45111435
45111579 45111580 45111581 45111582 45111730 45111731
45111732 45111733 45111864 45111865 45111866 45111867
45111998 45111999 45112000 45112001 5454 59248191
59248192 6436004 6436005 941650 941651 9958173

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