Common name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
IUPAC name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
SMILES
C1=C(C(=NC(=O)[C@H]1Cl)Cl)Cl
Common name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
IUPAC name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
SMILES
C1=C(C(=NC(=O)[C@H]1Cl)Cl)Cl
INCHI
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1,3H
FORMULA
C5H2Cl3NO
Common name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
IUPAC name
(3S)-3,5,6-trichloro-3H-pyridin-2-one
Molecular weight
198.434
clogP
2.986
clogS
-2.564
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total Polar
Surface Area
29.43
Number of Rings
1
Rotatable Bond
0
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uys_ligand_1_3.mol2 | 1uys | 0.80198 | -6.48 | C1(=O)N=CC=C[C@H]1Cl | 8 |
| 4b0b_ligand_1_0.mol2 | 4b0b | 0.683168 | -6.37 | N1=CC=CCC1=O | 7 |
| 2oj9_ligand_frag_0.mol2 | 2oj9 | 0.683168 | -6.31 | C1(=O)N=CC=CC1 | 7 |
| 2vwl_ligand_frag_1.mol2 | 2vwl | 0.683168 | -6.12 | N1=CC=CCC1=O | 7 |
| 2w3k_ligand_frag_5.mol2 | 2w3k | 0.683168 | -6.10 | N1=CC=CCC1=O | 7 |
| 4mib_ligand_frag_6.mol2 | 4mib | 0.683168 | -6.10 | C1C(=O)N=CC=C1 | 7 |
| 2vvc_ligand_frag_1.mol2 | 2vvc | 0.683168 | -6.09 | N1=CC=CCC1=O | 7 |
| 2vwn_ligand_frag_1.mol2 | 2vwn | 0.683168 | -6.09 | N1=CC=CCC1=O | 7 |
| 2xbv_ligand_frag_5.mol2 | 2xbv | 0.683168 | -6.09 | N1=CC=CCC1=O | 7 |
| 2xc4_ligand_frag_5.mol2 | 2xc4 | 0.683168 | -6.09 | N1=CC=CCC1=O | 7 |
112 ,
12
