Common name
ethyl methanesulfonate
IUPAC name
ethyl methanesulfonate
SMILES
C(C)OS(=O)(=O)C
Common name
ethyl methanesulfonate
IUPAC name
ethyl methanesulfonate
SMILES
C(C)OS(=O)(=O)C
INCHI
InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3
FORMULA
C3H8O3S
Common name
ethyl methanesulfonate
IUPAC name
ethyl methanesulfonate
Molecular weight
124.159
clogP
-0.385
clogS
-0.681
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
43.37
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00862 | Busulfan |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Alkyl Sulfonates; CYP3A4 Inhibitors; | For use in combination with cyclophosphamide as a conditioning regimen prior to allogeneic hematopoietic progenitor cell transplantation for chronic myelogenous (myeloid, myelocytic, granulocytic) leukemia (FDA has designated busulfan as an orphan drug for this use). It is also used as a component of pretransplant conditioning regimens in patients undergoing bone marrow transplantation for acute myeloid leukemia and nonmalignant diseases. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1dg9_ligand_1_4.mol2 | 1dg9 | 0.470588 | -6.15 | S(=O)(=O)(O)C | 5 |
| 1d1p_ligand_1_4.mol2 | 1d1p | 0.470588 | -6.13 | CS(=O)(=O)O | 5 |
| 3f81_ligand_frag_0.mol2 | 3f81 | 0.470588 | -6.06 | O=S(=O)(O)C | 5 |
| 4fpf_ligand_frag_1.mol2 | 4fpf | 0.470588 | -5.69 | CS(=O)(=O)O | 5 |
| 2vw2_ligand_frag_2.mol2 | 2vw2 | 0.470588 | -5.68 | CS(=O)(=O)O | 5 |
| 4fpk_ligand_frag_3.mol2 | 4fpk | 0.470588 | -5.66 | CS(=O)(=O)O | 5 |
| 1m1b_ligand_frag_1.mol2 | 1m1b | 0.470588 | -5.60 | CS(=O)(=O)O | 5 |
| 4hwb_ligand_frag_2.mol2 | 4hwb | 0.470588 | -5.56 | CS(=O)(=O)O | 5 |
| 2jb5_ligand_frag_0.mol2 | 2jb5 | 0.470588 | -5.55 | O=S(=O)(O)C | 5 |
101 ,
11
