Common name
1,2-benzothiazole 1,1-dioxide
IUPAC name
1,2-benzothiazole 1,1-dioxide
SMILES
C1=NS(=O)(=O)c2c1cccc2
Common name
1,2-benzothiazole 1,1-dioxide
IUPAC name
1,2-benzothiazole 1,1-dioxide
SMILES
C1=NS(=O)(=O)c2c1cccc2
INCHI
InChI=1S/C7H5NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-5H
FORMULA
C7H5NO2S
Common name
1,2-benzothiazole 1,1-dioxide
IUPAC name
1,2-benzothiazole 1,1-dioxide
Molecular weight
167.185
clogP
1.561
clogS
-1.796
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
46.5
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03023 | probenazole |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1l8g_ligand_frag_3.mol2 | 1l8g | 1 | -5.72 | C1=NS(=O)(=O)c2c1cccc2 | 11 |
| 1l8g_ligand_2_2.mol2 | 1l8g | 0.783784 | -5.75 | COC1=NS(=O)(=O)c2c1cccc2 | 13 |
| 3d28_ligand.mol2 | 3d28 | 0.388393 | -9.29 | O=S1(=O)c2ccccc2C(=N1)C1=C([C@@H](N(C1=O)Cc1ccccc1)C(C)C)O | 29 |
| 4riv_ligand.mol2 | 4riv | 0.375 | -7.05 | c1cc2S(=O)(=O)N[C@@H](O)c2cc1 | 13 |
| 1bmn_ligand_2_0.mol2 | 1bmn | 0.375 | -6.87 | c1(cc2ccccc2cc1)S(=O)(=O)N=C | 15 |
| 1bmm_ligand_2_0.mol2 | 1bmm | 0.375 | -6.77 | C=NS(=O)(=O)c1cc2ccccc2cc1 | 15 |
| 4lnb_ligand_2_27.mol2 | 4lnb | 0.37234 | -5.66 | N(S(=O)(=O)c1ccccc1C)C | 12 |
| 4lnb_ligand_2_20.mol2 | 4lnb | 0.37234 | -5.64 | CNS(=O)(=O)c1ccccc1C | 12 |
| 4lnb_ligand_3_81.mol2 | 4lnb | 0.368421 | -5.72 | CN(S(=O)(=O)c1ccccc1C)C | 13 |
128 ,
13
