Common name
2-methylsulfonylacetonitrile
IUPAC name
2-methylsulfonylacetonitrile
SMILES
CS(=O)(=O)CC#N
Common name
2-methylsulfonylacetonitrile
IUPAC name
2-methylsulfonylacetonitrile
SMILES
CS(=O)(=O)CC#N
INCHI
InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
FORMULA
C3H5NO2S
Common name
2-methylsulfonylacetonitrile
IUPAC name
2-methylsulfonylacetonitrile
Molecular weight
119.142
clogP
-0.406
clogS
-0.633
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
57.93
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02333 | fluhexafon |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2hhn_ligand_3_1.mol2 | 2hhn | 0.666667 | -5.67 | O=S(=O)(C)CC | 6 |
| 2hh5_ligand_3_1.mol2 | 2hh5 | 0.666667 | -5.65 | CCS(=O)(=O)C | 6 |
| 2pk5_ligand_2_77.mol2 | 2pk5 | 0.666667 | -5.65 | S(=O)(=O)(C)CC | 6 |
| 4wx6_ligand_2_56.mol2 | 4wx6 | 0.666667 | -5.58 | S(=O)(=O)(C)CC | 6 |
| 4hyu_ligand_2_27.mol2 | 4hyu | 0.666667 | -5.57 | CCS(=O)(=O)C | 6 |
| 2hiz_ligand_3_419.mol2 | 2hiz | 0.666667 | -5.43 | S(=O)(=O)(CC)C | 6 |
| 2hiz_ligand_3_300.mol2 | 2hiz | 0.666667 | -5.41 | CS(=O)(=O)CC | 6 |
| 2hm1_ligand_3_13.mol2 | 2hm1 | 0.666667 | -5.41 | CCS(=O)(=O)C | 6 |
101 ,
11
