Drug Information| Drug ID: | NPD161 |
| Drug Name: | Ro-48-1220 |
| Molecular Formula: | C10H10N2O5S |
| Canonical SMILES: | N#C/C=C[C@@]1(C)[C@H](C(=O)O)N2[C@H](S1(=O)=O)CC2=O |
| Standard InCHI: | InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/b3-2-/t7-,8+,10+/m1/s1 |
| Standard InCHIKey: | JYGFUXUBGZBBAC-BJTZKDDDSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD161Similarity 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 |
|---|---|---|
| Remote Similarity | 0.6168 | NPC117829 |
| Remote Similarity | 0.6121 | NPC59249 |
| Remote Similarity | 0.5963 | NPC144780 |
| Remote Similarity | 0.5804 | NPC474985 |
| Remote Similarity | 0.5714 | NPC473364 |
| Remote Similarity | 0.5619 | NPC264014 |
| TTD | DIB006060 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 270.03 |
| ALogP | -0.7395 |
| MLogP | 1.68 |
| XLogP | -1.858 |
| HDA | 7 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| TPSA | 123.92 |
| RO5 Violation | 0 |