Common name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
IUPAC name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
SMILES
[S](O)(O)N1CCCC1
Common name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
IUPAC name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
SMILES
[S](O)(O)N1CCCC1
INCHI
InChI=1S/C4H10NO2S/c6-8(7)5-3-1-2-4-5/h6-7H,1-4H2
FORMULA
C4H10NO2S
Common name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
IUPAC name
1-(dihydroxy-λ3-sulfanyl)pyrrolidine
Molecular weight
136.193
clogP
-1.668
clogS
0.741
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
43.7
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 |
|---|---|---|---|---|---|
| 2rf2_ligand_frag_1.mol2 | 2rf2 | 1 | -6.29 | [S](O)(O)N1CCCC1 | 8 |
| 1f4g_ligand_frag_0.mol2 | 1f4g | 1 | -6.03 | C1CCN(C1)[S](O)O | 8 |
| 3h0e_ligand_frag_1.mol2 | 3h0e | 1 | -5.96 | C1CCN([S](O)O)C1 | 8 |
| 1gfw_ligand_frag_0.mol2 | 1gfw | 1 | -5.95 | [S](N1CCCC1)(O)O | 8 |
| 4mzo_ligand_frag_0.mol2 | 4mzo | 1 | -5.85 | [S](N1CCCC1)(O)O | 8 |
| 4r5a_ligand_frag_4.mol2 | 4r5a | 1 | -5.83 | [S](O)(O)N1CCCC1 | 8 |
| 4mzs_ligand_frag_0.mol2 | 4mzs | 1 | -5.76 | [S](N1CCCC1)(O)O | 8 |
| 1g49_ligand_frag_1.mol2 | 1g49 | 1 | -5.75 | C1CCN(C1)[S](O)O | 8 |
| 4r5b_ligand_frag_4.mol2 | 4r5b | 1 | -5.60 | [S](O)(O)N1CCCC1 | 8 |
162 ,
17
