Common name
4-methylthiadiazole
IUPAC name
4-methylthiadiazole
SMILES
c1snnc1C
Common name
4-methylthiadiazole
IUPAC name
4-methylthiadiazole
SMILES
c1snnc1C
INCHI
InChI=1S/C3H4N2S/c1-3-2-6-5-4-3/h2H,1H3
FORMULA
C3H4N2S
Common name
4-methylthiadiazole
IUPAC name
4-methylthiadiazole
Molecular weight
100.142
clogP
2.347
clogS
-1.078
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
54.02
Number of Rings
1
Rotatable Bond
0
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yi0_ligand_frag_0.mol2 | 2yi0 | 0.709677 | -5.52 | n1nccs1 | 5 |
| 2yi7_ligand_frag_0.mol2 | 2yi7 | 0.709677 | -5.48 | n1nccs1 | 5 |
| 1r6n_ligand_frag_4.mol2 | 1r6n | 0.709677 | -4.94 | c1nnsc1 | 5 |
| 4l52_ligand_frag_3.mol2 | 4l52 | 0.372881 | -6.29 | c1c2snnc2ccc1 | 9 |
| 4l53_ligand_frag_3.mol2 | 4l53 | 0.372881 | -6.26 | c1cccc2nnsc12 | 9 |
| 2yi0_ligand.mol2 | 2yi0 | 0.264957 | -8.64 | n1nc(c(c2ccc(cc2)OC)s1)c1c(cc(c(c1)Cl)O)O | 23 |
| 2yi7_ligand.mol2 | 2yi7 | 0.260504 | -8.76 | n1nc(c(c2ccc(cc2)OCC)s1)c1c(cc(c(c1)Cl)O)O | 24 |
| 3myg_ligand_1_5.mol2 | 3myg | 0.255319 | -5.61 | s1nc(cc1)C | 6 |
102 ,
11
