Drug ID:   | NPD586 |
Drug Name:   | LMV-601 |
Molecular Formula:   | C11H16OS2 |
Canonical SMILES:   | [S-]C(=S)O[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]2CCC1 |
Standard InCHI:   | InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)/p-1/t6-,7-,8-,9-,10+/m1/s1 |
Standard InCHIKey:   | PWLXJBSAUKKGCM-IGORNWKESA-M |
Max Developmental Stage:   | Phase 1 |
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 | 0.7213 | NPC29976 |
Intermediate Similarity | 0.7213 | NPC150713 |
Intermediate Similarity | 0.7031 | NPC83088 |
Remote Similarity | 0.6885 | NPC283655 |
Remote Similarity | 0.6885 | NPC277917 |
Remote Similarity | 0.6885 | NPC178223 |
Remote Similarity | 0.6885 | NPC166894 |
Remote Similarity | 0.6885 | NPC89069 |
Remote Similarity | 0.6719 | NPC230070 |
Remote Similarity | 0.6719 | NPC9880 |
Remote Similarity | 0.6719 | NPC87828 |
Remote Similarity | 0.6615 | NPC66145 |
Remote Similarity | 0.625 | NPC168596 |
Remote Similarity | 0.625 | NPC94632 |
Remote Similarity | 0.619 | NPC32222 |
Remote Similarity | 0.619 | NPC202146 |
Remote Similarity | 0.6176 | NPC236099 |
Remote Similarity | 0.6176 | NPC249078 |
Remote Similarity | 0.6176 | NPC209686 |
Remote Similarity | 0.6076 | NPC314496 |
Remote Similarity | 0.6029 | NPC95804 |
Remote Similarity | 0.6029 | NPC185547 |
Remote Similarity | 0.6 | NPC3025 |
Remote Similarity | 0.6 | NPC477603 |
Remote Similarity | 0.5972 | NPC474756 |
Remote Similarity | 0.5915 | NPC44122 |
Remote Similarity | 0.589 | NPC477820 |
Remote Similarity | 0.5882 | NPC84218 |
Remote Similarity | 0.5857 | NPC118937 |
Remote Similarity | 0.5857 | NPC167995 |
Remote Similarity | 0.5857 | NPC159654 |
Remote Similarity | 0.5857 | NPC281540 |
Remote Similarity | 0.5846 | NPC300189 |
Remote Similarity | 0.5833 | NPC475172 |
Remote Similarity | 0.5811 | NPC251201 |
Remote Similarity | 0.5811 | NPC232925 |
Remote Similarity | 0.5811 | NPC63588 |
Remote Similarity | 0.5797 | NPC148174 |
Remote Similarity | 0.5797 | NPC218585 |
Remote Similarity | 0.5797 | NPC71460 |
Remote Similarity | 0.5789 | NPC477508 |
Remote Similarity | 0.5789 | NPC475458 |
Remote Similarity | 0.5775 | NPC41577 |
Remote Similarity | 0.5775 | NPC473276 |
Remote Similarity | 0.5775 | NPC474380 |
Remote Similarity | 0.5733 | NPC473552 |
Remote Similarity | 0.5733 | NPC477822 |
Remote Similarity | 0.5733 | NPC323900 |
Remote Similarity | 0.5733 | NPC477823 |
Remote Similarity | 0.5733 | NPC478103 |
Remote Similarity | 0.5733 | NPC324984 |
Remote Similarity | 0.5733 | NPC477821 |
Remote Similarity | 0.5714 | NPC131584 |
Remote Similarity | 0.5714 | NPC139765 |
Remote Similarity | 0.5714 | NPC478105 |
Remote Similarity | 0.5714 | NPC114891 |
Remote Similarity | 0.5714 | NPC313185 |
Remote Similarity | 0.5694 | NPC142712 |
Remote Similarity | 0.5692 | NPC53209 |
Remote Similarity | 0.5672 | NPC291147 |
Remote Similarity | 0.5672 | NPC119425 |
Remote Similarity | 0.5658 | NPC153719 |
Remote Similarity | 0.5658 | NPC470610 |
Remote Similarity | 0.5641 | NPC470145 |
Remote Similarity | 0.5634 | NPC69149 |
Remote Similarity | 0.5625 | NPC269333 |
Remote Similarity | 0.5625 | NPC329871 |
Remote Similarity | 0.5616 | NPC48079 |
Remote Similarity | 0.5616 | NPC473230 |
Remote Similarity | 0.5616 | NPC475884 |
Remote Similarity | 0.5616 | NPC63190 |
Remote Similarity | 0.5616 | NPC308522 |
Remote Similarity | 0.5616 | NPC74885 |
Remote Similarity | 0.5606 | NPC471269 |
Remote Similarity | 0.56 | NPC282454 |
Remote Similarity | 0.56 | NPC133873 |
TTD   | DIB015187 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 227.06 |
ALogP   | 0.5928 |
MLogP   | 2.34 |
XLogP   | 3.046 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 3 |
TPSA   | 41.32 |
RO5 Violation   | 0 |