Drug ID:   | NPD8548 |
Drug Name:   | |
Molecular Formula:   | C4H10O3S |
Canonical SMILES:   | CC(OS(=O)(=O)C)C |
Standard InCHI:   | InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3 |
Standard InCHIKey:   | SWWHCQCMVCPLEQ-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity 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.
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 | 0.68 | NPC171090 |
Remote Similarity | 0.6061 | NPC202651 |
Remote Similarity | 0.6 | NPC474048 |
Remote Similarity | 0.5833 | NPC277288 |
Remote Similarity | 0.5714 | NPC299484 |
Remote Similarity | 0.5667 | NPC88887 |
Remote Similarity | 0.5667 | NPC140389 |
Remote Similarity | 0.5667 | NPC35155 |
Molecular Weight   | 138.04 |
ALogP   | -0.2383 |
MLogP   | 1.46 |
XLogP   | 0.014 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 5 |
TPSA   | 51.75 |
RO5 Violation   | 0 |