Drug Information| Drug ID: | NPD8580 |
| Drug Name: | |
| Molecular Formula: | C4H5NS |
| Canonical SMILES: | C=CCN=C=S |
| Standard InCHI: | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 |
| Standard InCHIKey: | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD8580Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| High Similarity | 1.0 | NPC144939 |
| High Similarity | 0.8889 | NPC27723 |
| Intermediate Similarity | 0.8 | NPC138865 |
| Remote Similarity | 0.6923 | NPC51917 |
| Remote Similarity | 0.6486 | NPC205586 |
| Remote Similarity | 0.6429 | NPC245814 |
| Remote Similarity | 0.6429 | NPC266347 |
| Remote Similarity | 0.6207 | NPC133836 |
| Remote Similarity | 0.6 | NPC106203 |
| Remote Similarity | 0.561 | NPC250999 |
| TTD | DNAP001614 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 5971 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 99.01 |
| ALogP | 0.7592 |
| MLogP | 1.68 |
| XLogP | 1.721 |
| HDA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| TPSA | 44.45 |
| RO5 Violation | 0 |