Common name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
IUPAC name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
SMILES
[S]1=NC(=O)C=N1
Common name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
IUPAC name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
SMILES
[S]1=NC(=O)C=N1
INCHI
InChI=1S/C2HN2OS/c5-2-1-3-6-4-2/h1H
FORMULA
C2HN2OS
Common name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
IUPAC name
4λ3-thia-3,5-diazacyclopenta-2,4-dien-1-one
Molecular weight
101.107
clogP
0.983
clogS
-0.216
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
41.79
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00255 | Timolol |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Beta Blocking Agents and Thiazides; Beta Blocking Agents, Non-Selective; Beta Blocking Agents, Non-Selective, and Thiazides; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | In its oral form it is used to treat high blood pressure and prevent heart attacks, and occasionally to prevent migraine headaches. In its opthalmic form it is used to treat open-angle and occasionally secondary glaucoma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bfu_ligand_frag_0.mol2 | 3bfu | 1 | -5.96 | N1=CC(=O)N=[S]1 | 6 |
| 3bft_ligand_frag_0.mol2 | 3bft | 1 | -5.92 | C1(=O)C=N[S]=N1 | 6 |
| 3bfu_ligand_1_1.mol2 | 3bfu | 0.887097 | -6.35 | N1=C(C(=O)N=[S]1)C | 7 |
| 3bft_ligand_1_0.mol2 | 3bft | 0.887097 | -6.29 | CC1=N[S]=NC1=O | 7 |
| 1mf4_ligand_4_1343.mol2 | 1mf4 | 0.169014 | -5.61 | C(=O)/N=C/C(=O)NCC | 9 |
| 3jvk_ligand_4_142.mol2 | 3jvk | 0.169014 | -5.00 | C(=N\C=O)/C(=O)NCC | 9 |
| 1mf4_ligand_3_342.mol2 | 1mf4 | 0.161765 | -5.32 | CNC(=O)/C=N/C=O | 8 |
111 ,
12
