Common name
methylsulfanylmethylcyclopropane
IUPAC name
methylsulfanylmethylcyclopropane
SMILES
C1(CC1)CSC
Common name
methylsulfanylmethylcyclopropane
IUPAC name
methylsulfanylmethylcyclopropane
SMILES
C1(CC1)CSC
INCHI
InChI=1S/C5H10S/c1-6-4-5-2-3-5/h5H,2-4H2,1H3
FORMULA
C5H10S
Common name
methylsulfanylmethylcyclopropane
IUPAC name
methylsulfanylmethylcyclopropane
Molecular weight
102.198
clogP
1.908
clogS
-1.306
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
25.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wkc_ligand_4_20.mol2 | 4wkc | 0.923077 | -6.13 | C(CSC)CC | 6 |
| 4f3c_ligand_4_20.mol2 | 4f3c | 0.923077 | -6.07 | C(CCC)SC | 6 |
| 4ffs_ligand_4_20.mol2 | 4ffs | 0.923077 | -6.06 | C(C)CCSC | 6 |
| 2fj0_ligand_5_231.mol2 | 2fj0 | 0.923077 | -6.02 | CSCCCC | 6 |
| 1jq3_ligand_5_345.mol2 | 1jq3 | 0.923077 | -6.01 | CCCCSC | 6 |
| 3dp9_ligand_4_20.mol2 | 3dp9 | 0.923077 | -5.99 | C(CCC)SC | 6 |
| 2x2r_ligand_4_24.mol2 | 2x2r | 0.923077 | -5.93 | C(C)[C@@H](C)CSC | 7 |
| 2j9h_ligand_5_1266.mol2 | 2j9h | 0.923077 | -5.82 | C(CSC)CC | 6 |
| 11gs_ligand_4_1329.mol2 | 11gs | 0.923077 | -5.79 | CSCCCC | 6 |
| 3gss_ligand_4_1294.mol2 | 3gss | 0.923077 | -5.75 | C(CC)CSC | 6 |
105 ,
11
