LigandBoxID:D00455

NAME:Omeprazole;Prilosec
SMILES: COc1ccc3nc(S(Cc2ncc(c(c2C)OC)C)=O)nc3c1

2D 3D


SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00455

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H19N3O3S 345.422 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -0.4210 -8.9270
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.296039009E+01 0.795731470E-01 + 0.8926

Links to the same SMILES compounds

LIGANDBOX C07324 D01207 D01984 D04056 D05259
D05261 D07917 D09339 D10120
CHEMBL CHEMBL1200470 CHEMBL1200716 CHEMBL1567328
ZINC ZINC04693574 ZINC04693575 ZINC31601201 ZINC31601206 ZINC31601210
ZINC31601212
PUBCHEM 10011368 10216461 10240431 10959536 11157115
11227746 11227762 11283357 11308704 11352462 11385920
11457118 11557141 11636028 11671443 11784737 11787052
11954521 11961063 11981175 11983309 11994221 11995805
11995806 12047936 130564 130565 14127558 16004757
16048656 16052021 16099592 16111637 16128788 16202161
16413917 16734792 16750139 17747012 18183616 18183617
20142789 20142791 20142792 21087493 21121302 21121303
219031 22011632 22011633 22146168 22146169 22482436
22482437 22506042 22712833 22712834 22722098 23353183
23636063 23669289 23670900 23672364 23674541 23680682
23681230 23691638 23708192 23729078 24828762 24848114
24848157 24848278 24858207 24881126 24969144 24969145
24969235 24969236 24969237 24969239 24969240 24969328
25000585 25000586 25000587 25000588 25113698 25177609
25221784 25222353 25253972 25269492 3027339 3047802
44193176 44193366 44200395 44200396 44231386 44231387
44231505 44231506 44231507 44231508 44231509 44231625
44231626 44231627 44231628 44247678 44464000 44472509
44476722 45040154 45359049 4594 46212895 46213585
46853837 46869787 46898957 49799994 49800017 49849808
51405607 51655613 51655614 52939416 52939417 52939534
52939535 5311083 53394944 53396308 53486367 54576652
54576653 54576654 54576655 54576862 54576863 54576864
54579078 54589436 54596151 54686923 56846698 56965026
57406130 57805591 57805592 57826319 57826320 57826323
57826324 57826327 57831282 57882351 57882356 57882357
57882359 57882360 57882365 57882374 57882375 57882377
57882380 57882390 57882392 57882404 57882406 57882427
57882428 57882432 57882446 57882464 57882474 57882482
57882484 57882485 57882492 57882502 57882510 639422
9568613 9568614 9574131 9578735 9579578 9601083
9799483 9800240 9801695 9820661 9820678 9823753
9842204 9842290 9849424 9866732 9867339 9888565
9894406 9896252 9896355 9916703 9917425 9938086
9938562 9939381 9956914 9957055 9958960 9963700

[Back to top page]