Drug ID:   | NPD7376 |
Drug Name:   | 2-Mercaptoethane |
Molecular Formula:   | C2H6O3S2 |
Canonical SMILES:   | SCCS(=O)(=O)O |
Standard InCHI:   | InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) |
Standard InCHIKey:   | ZNEWHQLOPFWXOF-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.6333 | NPC300059 |
Remote Similarity | 0.6 | NPC326758 |
Remote Similarity | 0.6 | NPC476548 |
Remote Similarity | 0.6 | NPC322658 |
Remote Similarity | 0.5909 | NPC323500 |
Remote Similarity | 0.5625 | NPC202651 |
Remote Similarity | 0.56 | NPC476549 |
Molecular Weight   | 141.98 |
ALogP   | -0.0073 |
MLogP   | 1.13 |
XLogP   | -0.23 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 101.55 |
RO5 Violation   | 0 |