Common name
2-(methylamino)ethanethiol
IUPAC name
2-(methylamino)ethanethiol
SMILES
SCCNC
Common name
2-(methylamino)ethanethiol
IUPAC name
2-(methylamino)ethanethiol
SMILES
SCCNC
INCHI
InChI=1S/C3H9NS/c1-4-2-3-5/h4-5H,2-3H2,1H3
FORMULA
C3H9NS
Common name
2-(methylamino)ethanethiol
IUPAC name
2-(methylamino)ethanethiol
Molecular weight
91.175
clogP
0.215
clogS
-1.143
Frequency
0.0003
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
50.83
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00991 | Amifostine |
|
Radiation-Protective Agents; Detoxifying Agents for Antineoplastic Treatment; | For reduction in the cumulative renal toxicity in patients with ovarian cancer (using cisplatin) and moderate to severe xerostomia in patients undergoing post-operative radiation treatment for head and neck cancer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wxd_ligand_3_16.mol2 | 2wxd | 1 | -5.58 | [NH+](C)(C)CCS | 6 |
| 1c3i_ligand_2_0.mol2 | 1c3i | 1 | -5.30 | [NH2+](C)CCS | 5 |
| 4hj2_ligand_4_2254.mol2 | 4hj2 | 1 | -5.20 | SCC[NH2+]C | 5 |
| 1q65_ligand_3_9.mol2 | 1q65 | 1 | -5.13 | [NH+](C)(C)CCS | 6 |
| 4hj2_ligand_5_5936.mol2 | 4hj2 | 0.714286 | -5.16 | S(C)CC[NH2+]C | 6 |
| 1q65_ligand_4_4.mol2 | 1q65 | 0.714286 | -5.08 | [NH+](C)(C)CCSC | 7 |
| 4fcr_ligand_2_14.mol2 | 4fcr | 0.666667 | -5.51 | C(S)C(=O)N(C)C | 7 |
| 4hj2_ligand_4_2170.mol2 | 4hj2 | 0.538462 | -5.21 | CSCC[NH3+] | 5 |
599 ,
60
