LigandBoxID:D01251

SMILES: OC(C2C(SC3C(C(N32)=O)NC(C(c1ccccc1)N)=O)(C)C)=O

2D 3D

SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01251

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H19N3O4S 349.410 0 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 4 -2.4959 -6.7677
LOGS LOGP    
-2.6899 -0.2414    

Links to the same SMILES compounds

LIGANDBOX C06574 C13652 D00204 D02119 D07570
HTS1306-00114998 HTS1306-00465928 HTS1306-00904151 HTS1306-01995533 HTS1306-02275353 HTS1306-02425123
PDB_AIC PDB_PN1
CHEMBL CHEMBL1200758 CHEMBL1320119 CHEMBL1435219 CHEMBL1473908 CHEMBL1617921
CHEMBL1626992 CHEMBL1628288 CHEMBL1628294 CHEMBL1628295 CHEMBL1628330 CHEMBL1628333
CHEMBL1628399 CHEMBL174 CHEMBL232958 CHEMBL284296 CHEMBL285269 CHEMBL286912
CHEMBL35075 CHEMBL36142 CHEMBL36389 CHEMBL453388
ZINC ZINC01607283 ZINC02015194 ZINC03616640 ZINC03649954 ZINC03830217
ZINC03830218 ZINC03830219 ZINC04062610 ZINC04523361 ZINC05497159 ZINC11592621
ZINC13704471 ZINC13704471 ZINC34781666 ZINC34800263 ZINC34800265 ZINC34800266
ZINC34800285 ZINC34800286 ZINC35361923 ZINC36532653
PUBCHEM 10760233 11314074 11349245 11757941 119561
12306095 12306097 12306100 12306102 12306104 12306108
12306112 12877874 133342 1548933 1548934 16051961
16213021 16759270 16760289 16760290 16760292 16760293
18528115 18528116 193745 21677281 2173 2174
22179108 22298322 22298323 23565 23566 23618702
23619878 23662393 23663979 23671221 23689391 23689537
23701796 23710173 23710523 23713609 24847956 24847957
25137903 3084428 3084585 38988437 40461447 40463677
40488310 40540703 40540704 42051943 44119921 44282887
44282891 44282938 44282946 44283093 44283094 44398634
44398635 447453 448911 461572 465442 465585
470378 470380 482155 51526583 51671209 51671210
51671211 51671212 51671225 51671226 51690362 51776803
5244176 53319842 53358211 53358212 53375885 53664198
56840850 56842679 56843323 5702768 59595649 59882356
59882357 59990916 6249 640430 6426610 6476052
6560159 6560160 656676 6604512 6604648 6993156
6993157 7048611 7048612 7087336 94447 9884732


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