Drug ID:   | NPD913 |
Drug Name:   | |
Molecular Formula:   | C12H6Cl4S |
Canonical SMILES:   | Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl |
Standard InCHI:   | InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H |
Standard InCHIKey:   | QUWSDLYBOVGOCW-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 |
---|---|---|
Intermediate Similarity | 0.7778 | NPC125549 |
Intermediate Similarity | 0.7033 | NPC67863 |
Remote Similarity | 0.6905 | NPC22627 |
Remote Similarity | 0.6867 | NPC134584 |
Remote Similarity | 0.6627 | NPC119076 |
Remote Similarity | 0.6627 | NPC18259 |
Remote Similarity | 0.6265 | NPC320749 |
Remote Similarity | 0.5806 | NPC5324 |
Molecular Weight   | 321.89 |
ALogP   | 3.5678 |
MLogP   | 2.23 |
XLogP   | 5.399 |
HDA   | 0 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 25.3 |
RO5 Violation   | 1 |