LigandBoxID:D01251 | 2D | 3D |
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select 3D conformers: |
SDF file
|
MOL2 file
|
| KEGG_DRUG |
| D01251 |
| 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 | -1.5570 | -7.6960 |
| LOGS | AGGREGATOR_PROBABILITY | CARCINOGENICITY_FN | CARCINOGENICITY_FN_AD |
| 0.143209004E+01 | 0.160317722E-03 | - | 2.0706 |