Drug ID:   | NPD1266 |
Drug Name:   | |
Molecular Formula:   | C14H14ClNS |
Canonical SMILES:   | C=Cc1sc2c3c1CN(C)CCc3c(cc2)Cl |
Standard InCHI:   | InChI=1S/C14H14ClNS/c1-3-12-10-8-16(2)7-6-9-11(15)4-5-13(17-12)14(9)10/h3-5H,1,6-8H2,2H3 |
Standard InCHIKey:   | WKXSXFYQPCWZOS-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 | 0.6333 | NPC148231 |
Remote Similarity | 0.6083 | NPC104070 |
Remote Similarity | 0.5952 | NPC470926 |
Remote Similarity | 0.5915 | NPC320656 |
Remote Similarity | 0.5812 | NPC98976 |
Remote Similarity | 0.5763 | NPC271642 |
Remote Similarity | 0.568 | NPC258046 |
Remote Similarity | 0.5672 | NPC239854 |
Molecular Weight   | 263.05 |
ALogP   | 2.4367 |
MLogP   | 2.67 |
XLogP   | 3.096 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 3 |
TPSA   | 31.48 |
RO5 Violation   | 0 |