Common name
1-methylsulfonylpyrrolidine
IUPAC name
1-methylsulfonylpyrrolidine
SMILES
S(=O)(=O)(N1CCCC1)C
Common name
1-methylsulfonylpyrrolidine
IUPAC name
1-methylsulfonylpyrrolidine
SMILES
S(=O)(=O)(N1CCCC1)C
INCHI
InChI=1S/C5H11NO2S/c1-9(7,8)6-4-2-3-5-6/h2-5H2,1H3
FORMULA
C5H11NO2S
Common name
1-methylsulfonylpyrrolidine
IUPAC name
1-methylsulfonylpyrrolidine
Molecular weight
149.211
clogP
-0.037
clogS
-0.618
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
37.38
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00775 | Almotriptan |
|
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of acute migraine headache in adults. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xbx_ligand_frag_0.mol2 | 2xbx | 1 | -5.81 | S(=O)(=O)(N1CCCC1)C | 9 |
| 2xc0_ligand_frag_0.mol2 | 2xc0 | 1 | -5.73 | S(=O)(=O)(N1CCCC1)C | 9 |
| 4qoc_ligand_1_5.mol2 | 4qoc | 1 | -5.30 | S(=O)(=O)(N1CCCC1)C | 9 |
| 4qoc_ligand_2_16.mol2 | 4qoc | 0.828571 | -5.49 | S(=O)(=O)(N1CCCC1)CC | 10 |
| 5alz_ligand_frag_0.mol2 | 5alz | 0.823529 | -6.57 | CS(=O)(=O)N1CCCCC1 | 10 |
| 4wlb_ligand_frag_7.mol2 | 4wlb | 0.823529 | -6.51 | C1CCN(CC1)S(=O)(=O)C | 10 |
| 2fvd_ligand_frag_0.mol2 | 2fvd | 0.823529 | -6.36 | N1(CCCCC1)S(=O)(=O)C | 10 |
| 2wxv_ligand_frag_2.mol2 | 2wxv | 0.823529 | -6.32 | C1CCN(CC1)S(=O)(=O)C | 10 |
100 ,
11
