Drug ID:   | NPD381 |
Drug Name:   | Sulfiram |
Molecular Formula:   | C10H20N2S3 |
Canonical SMILES:   | CCN(C(=S)SC(=S)N(CC)CC)CC |
Standard InCHI:   | InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3 |
Standard InCHIKey:   | CTPKSRZFJSJGML-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 |
---|---|---|
Intermediate Similarity | 0.7037 | NPC258096 |
Remote Similarity | 0.6429 | NPC309367 |
Remote Similarity | 0.5625 | NPC263968 |
Molecular Weight   | 264.08 |
ALogP   | 3.5668 |
MLogP   | 2.01 |
XLogP   | 2.985 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 12 |
TPSA   | 95.96 |
RO5 Violation   | 0 |