Common name
1-chloro-3-methylsulfonyl-benzene
IUPAC name
1-chloro-3-methylsulfonyl-benzene
SMILES
Clc1cccc(c1)S(=O)(=O)C
Common name
1-chloro-3-methylsulfonyl-benzene
IUPAC name
1-chloro-3-methylsulfonyl-benzene
SMILES
Clc1cccc(c1)S(=O)(=O)C
INCHI
InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
FORMULA
C7H7ClO2S
Common name
1-chloro-3-methylsulfonyl-benzene
IUPAC name
1-chloro-3-methylsulfonyl-benzene
Molecular weight
190.647
clogP
1.759
clogS
-2.723
Frequency
0.0024
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01538 | Vismodegib |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | Vismodegib is used for treating locally advanced or metastatic basal cell carcinoma in patients whose carcinoma has recurred after surgery, and in patients who are not candidates for surgery or radiation. |
| FDBD02468 | lancotrione |
|
Herbicide | Herbicide |
| FDBD02470 | sulcotrione |
|
Herbicide | Herbicide |
| FDBD02471 | tefuryltrione |
|
Herbicide | Herbicide |
| FDBD02472 | tembotrione |
|
Herbicide | Herbicide |
| FDBD02510 | isoxachlortole |
|
Herbicide | Herbicide |
| FDBD02848 | benzobicyclon |
|
Herbicide | Herbicide |
7 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c45_ligand_1_6.mol2 | 3c45 | 1 | -6.19 | S(=O)(=O)(C)c1cccc(c1)Cl | 11 |
| 1utr_ligand_1_1.mol2 | 1utr | 0.921053 | -6.80 | c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C | 12 |
| 1utr_ligand_1_2.mol2 | 1utr | 0.921053 | -6.79 | c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C | 12 |
| 2q8g_ligand_2_7.mol2 | 2q8g | 0.875 | -7.08 | c1ccc(cc1Cl)S(=O)(=O)c1ccccc1 | 16 |
| 4rak_ligand_1_0.mol2 | 4rak | 0.685714 | -6.96 | CS(=O)(=O)c1ccccc1 | 10 |
| 4v24_ligand_2_0.mol2 | 4v24 | 0.685714 | -6.89 | O=S(=O)(c1ccccc1)C | 10 |
106 ,
11
