Common name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
IUPAC name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
SMILES
[S](C)(CC1OCC(C1O)O)CC
Common name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
IUPAC name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
SMILES
[S](C)(CC1OCC(C1O)O)CC
INCHI
InChI=1S/C8H17O3S/c1-3-12(2)5-7-8(10)6(9)4-11-7/h6-10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
FORMULA
C8H17O3S
Common name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
IUPAC name
(2S,3S,4S)-2-[[ethyl(methyl)-λ3-sulfanyl]methyl]tetrahydrofuran-3,4-diol
Molecular weight
193.284
clogP
-0.614
clogS
-0.590
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
49.69
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00011 | S-Adenosylmethionine |
|
Dietary Supplements; Micronutrients; Supplements; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); | For the treatment of depression, liver disorders, fibromyalgia, and osteoarthritis.Also as a dietary supplement for the support of bone and joint health, as well as mood and emotional well being. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pt9_ligand_4_10.mol2 | 2pt9 | 1 | -6.91 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S@@](C)CC | 12 |
| 4ymg_ligand_4_10.mol2 | 4ymg | 1 | -6.64 | CC[S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
| 4fak_ligand_4_10.mol2 | 4fak | 1 | -6.53 | C([S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O)C | 12 |
| 1nw5_ligand_4_10.mol2 | 1nw5 | 1 | -6.47 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S@@](C)CC | 12 |
| 2h21_ligand_4_10.mol2 | 2h21 | 1 | -6.42 | CC[S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
| 4bup_ligand_4_10.mol2 | 4bup | 1 | -6.40 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S@@](C)CC | 12 |
| 2zif_ligand_4_10.mol2 | 2zif | 1 | -6.30 | CC[S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 12 |
699 ,
70
