Common name
2-(dihydroxy-λ3-sulfanyl)propane
IUPAC name
2-(dihydroxy-λ3-sulfanyl)propane
SMILES
[S](O)(O)C(C)C
Common name
2-(dihydroxy-λ3-sulfanyl)propane
IUPAC name
2-(dihydroxy-λ3-sulfanyl)propane
SMILES
[S](O)(O)C(C)C
INCHI
InChI=1S/C3H9O2S/c1-3(2)6(4)5/h3-5H,1-2H3
FORMULA
C3H9O2S
Common name
2-(dihydroxy-λ3-sulfanyl)propane
IUPAC name
2-(dihydroxy-λ3-sulfanyl)propane
Molecular weight
109.167
clogP
-1.707
clogS
0.397
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total Polar
Surface Area
40.46
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01651 | Ceritinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Ceritinib is a kinase inhibitor indicated for the treatment of patients with anaplastic lymphoma kinase (ALK)-positive metastatic non-small cell lung cancer (NSCLC) who have progressed on or are intolerant to crizotinib. This indication is approved under accelerated approval based on tumor response rate and duration of response. An improvement in survival or disease-related symptoms has not been established. Continued approval for this indication may be contingent upon verification and description of clinical benefit in confirmatory trials. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_1_0.mol2 | 3d91 | 1 | -5.77 | C(C)(C)(C)[S](O)O | 7 |
| 4oba_ligand_1_6.mol2 | 4oba | 1 | -5.76 | [S](O)(O)C(C)(C)C | 7 |
| 4oas_ligand_1_7.mol2 | 4oas | 1 | -5.74 | [S](O)(O)C(C)(C)C | 7 |
| 4occ_ligand_1_7.mol2 | 4occ | 1 | -5.74 | C(C)(C)(C)[S](O)O | 7 |
| 1fmb_ligand_1_1.mol2 | 1fmb | 1 | -5.72 | [S](O)(O)C(C)(C)C | 7 |
| 4wt2_ligand_1_8.mol2 | 4wt2 | 1 | -5.71 | C(C)(C)(C)[S](O)O | 7 |
109 ,
11
