Common name
3,4-dimethylisoxazole
IUPAC name
3,4-dimethylisoxazole
SMILES
o1nc(c(c1)C)C
Common name
3,4-dimethylisoxazole
IUPAC name
3,4-dimethylisoxazole
SMILES
o1nc(c(c1)C)C
INCHI
InChI=1S/C5H7NO/c1-4-3-7-6-5(4)2/h3H,1-2H3
FORMULA
C5H7NO
Common name
3,4-dimethylisoxazole
IUPAC name
3,4-dimethylisoxazole
Molecular weight
97.115
clogP
1.742
clogS
-1.777
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.03
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00151 | Sulfisoxazole |
|
Anti-Infective Agents; Sulfonamides; Ophthalmologicals; Sensory Organs; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Short-Acting Sulfonamides; Sulfonamides and Trimethoprim; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For the treatment of severe, repeated, or long-lasting urinary tract infections, meningococcal meningitis, acute otitis media, trachoma, inclusion conjunctivitis, nocardiosis, chancroid, toxoplasmosis, malaria and other bacterial infections. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ajx_ligand_1_2.mol2 | 5ajx | 0.8 | -6.03 | Cc1c(onc1C)C | 8 |
| 3fxv_ligand_1_1.mol2 | 3fxv | 0.777778 | -5.73 | c1(cnoc1)C | 6 |
| 3dct_ligand_1_2.mol2 | 3dct | 0.777778 | -5.67 | c1nocc1C | 6 |
| 4nk9_ligand_frag_10.mol2 | 4nk9 | 0.777778 | -5.64 | c1cc(no1)C | 6 |
| 4f65_ligand_frag_1.mol2 | 4f65 | 0.777778 | -5.63 | c1c(noc1)C | 6 |
| 2i0v_ligand_frag_2.mol2 | 2i0v | 0.777778 | -5.56 | c1conc1C | 6 |
| 4bkt_ligand_frag_0.mol2 | 4bkt | 0.777778 | -5.55 | Cc1nocc1 | 6 |
101 ,
11
