Drug ID:   | NPD5206 |
Drug Name:   | |
Molecular Formula:   | C22H28O2S2 |
Canonical SMILES:   | OC(=O)CCCCC(SCc1ccccc1)CCSCc1ccccc1 |
Standard InCHI:   | InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24) |
Standard InCHIKey:   | ZYRLHJIMTROTBO-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 | 0.8444 | NPC44830 |
Intermediate Similarity | 0.8315 | NPC127343 |
Intermediate Similarity | 0.8043 | NPC285773 |
Intermediate Similarity | 0.7917 | NPC9822 |
Intermediate Similarity | 0.7872 | NPC95965 |
Intermediate Similarity | 0.7755 | NPC187725 |
Intermediate Similarity | 0.7755 | NPC141607 |
Intermediate Similarity | 0.7708 | NPC322387 |
Intermediate Similarity | 0.77 | NPC172925 |
Intermediate Similarity | 0.7653 | NPC86670 |
Intermediate Similarity | 0.7653 | NPC274455 |
Intermediate Similarity | 0.7653 | NPC70940 |
Intermediate Similarity | 0.7629 | NPC477693 |
Intermediate Similarity | 0.7629 | NPC477704 |
Intermediate Similarity | 0.7629 | NPC329064 |
Intermediate Similarity | 0.7576 | NPC86987 |
Intermediate Similarity | 0.7549 | NPC477767 |
Intermediate Similarity | 0.7525 | NPC206764 |
Intermediate Similarity | 0.75 | NPC136810 |
Intermediate Similarity | 0.75 | NPC128248 |
Intermediate Similarity | 0.75 | NPC133809 |
Intermediate Similarity | 0.75 | NPC225079 |
Intermediate Similarity | 0.7476 | NPC271475 |
Intermediate Similarity | 0.7474 | NPC288903 |
Intermediate Similarity | 0.7426 | NPC34243 |
Intermediate Similarity | 0.7419 | NPC272260 |
Intermediate Similarity | 0.74 | NPC317645 |
Intermediate Similarity | 0.7391 | NPC9796 |
Intermediate Similarity | 0.7379 | NPC289201 |
Intermediate Similarity | 0.7374 | NPC231591 |
Intermediate Similarity | 0.7358 | NPC329556 |
Intermediate Similarity | 0.7333 | NPC264728 |
Intermediate Similarity | 0.7327 | NPC323164 |
Intermediate Similarity | 0.732 | NPC123476 |
Intermediate Similarity | 0.732 | NPC475710 |
Intermediate Similarity | 0.732 | NPC294134 |
Intermediate Similarity | 0.73 | NPC84288 |
Intermediate Similarity | 0.7234 | NPC151405 |
Intermediate Similarity | 0.7234 | NPC139901 |
Intermediate Similarity | 0.7228 | NPC110704 |
Intermediate Similarity | 0.7222 | NPC155429 |
Intermediate Similarity | 0.7212 | NPC226041 |
Intermediate Similarity | 0.7212 | NPC270654 |
Intermediate Similarity | 0.7196 | NPC255676 |
Intermediate Similarity | 0.7191 | NPC5324 |
Intermediate Similarity | 0.7188 | NPC323103 |
Intermediate Similarity | 0.7188 | NPC73637 |
Intermediate Similarity | 0.7188 | NPC121478 |
Intermediate Similarity | 0.717 | NPC94487 |
Intermediate Similarity | 0.7158 | NPC184030 |
Intermediate Similarity | 0.7158 | NPC164449 |
Intermediate Similarity | 0.7156 | NPC142326 |
Intermediate Similarity | 0.7156 | NPC94751 |
Intermediate Similarity | 0.7143 | NPC120393 |
Intermediate Similarity | 0.713 | NPC329282 |
Intermediate Similarity | 0.7129 | NPC185501 |
Intermediate Similarity | 0.7115 | NPC469893 |
Intermediate Similarity | 0.7115 | NPC261947 |
Intermediate Similarity | 0.7113 | NPC270507 |
Intermediate Similarity | 0.7103 | NPC474820 |
Intermediate Similarity | 0.7103 | NPC475978 |
Intermediate Similarity | 0.7091 | NPC156648 |
Intermediate Similarity | 0.7087 | NPC261181 |
Intermediate Similarity | 0.7075 | NPC221825 |
Intermediate Similarity | 0.7064 | NPC105899 |
Intermediate Similarity | 0.7054 | NPC319579 |
Intermediate Similarity | 0.7048 | NPC10781 |
Intermediate Similarity | 0.7048 | NPC122493 |
Intermediate Similarity | 0.7048 | NPC324569 |
Intermediate Similarity | 0.7048 | NPC469891 |
Intermediate Similarity | 0.7048 | NPC469890 |
Intermediate Similarity | 0.7048 | NPC469892 |
Intermediate Similarity | 0.7048 | NPC293628 |
Intermediate Similarity | 0.701 | NPC103387 |
Intermediate Similarity | 0.701 | NPC475199 |
Intermediate Similarity | 0.701 | NPC283012 |
Intermediate Similarity | 0.7 | NPC244933 |
Intermediate Similarity | 0.7 | NPC85560 |
Remote Similarity | 0.6981 | NPC160548 |
Remote Similarity | 0.6981 | NPC210529 |
Remote Similarity | 0.6981 | NPC175852 |
Remote Similarity | 0.6981 | NPC229242 |
Remote Similarity | 0.6979 | NPC477703 |
Remote Similarity | 0.6979 | NPC121800 |
Remote Similarity | 0.6972 | NPC19136 |
Remote Similarity | 0.6972 | NPC8931 |
Remote Similarity | 0.6972 | NPC120693 |
Remote Similarity | 0.6972 | NPC261573 |
Remote Similarity | 0.697 | NPC99482 |
Remote Similarity | 0.6961 | NPC213156 |
Remote Similarity | 0.6961 | NPC240108 |
Remote Similarity | 0.6961 | NPC62765 |
Remote Similarity | 0.6939 | NPC477770 |
Remote Similarity | 0.6916 | NPC54647 |
Remote Similarity | 0.6916 | NPC275104 |
Remote Similarity | 0.6916 | NPC12730 |
Remote Similarity | 0.6916 | NPC245561 |
Remote Similarity | 0.6916 | NPC217621 |
Remote Similarity | 0.6916 | NPC7435 |
Remote Similarity | 0.6909 | NPC321670 |
Remote Similarity | 0.6903 | NPC475002 |
Remote Similarity | 0.6903 | NPC95126 |
Remote Similarity | 0.6887 | NPC103048 |
Remote Similarity | 0.6887 | NPC253423 |
Remote Similarity | 0.6875 | NPC318327 |
Remote Similarity | 0.6875 | NPC281604 |
Remote Similarity | 0.6875 | NPC170484 |
Remote Similarity | 0.6869 | NPC267704 |
Remote Similarity | 0.6854 | NPC36440 |
Remote Similarity | 0.6852 | NPC42211 |
Remote Similarity | 0.6852 | NPC52472 |
Remote Similarity | 0.6852 | NPC158623 |
Remote Similarity | 0.6848 | NPC208302 |
Remote Similarity | 0.6848 | NPC74458 |
Remote Similarity | 0.6847 | NPC69332 |
Remote Similarity | 0.6847 | NPC70843 |
Remote Similarity | 0.6847 | NPC29989 |
Remote Similarity | 0.6847 | NPC188677 |
Remote Similarity | 0.6847 | NPC95178 |
Remote Similarity | 0.6842 | NPC66208 |
Remote Similarity | 0.6842 | NPC474689 |
Remote Similarity | 0.6842 | NPC179726 |
Remote Similarity | 0.6832 | NPC69057 |
Remote Similarity | 0.6832 | NPC194326 |
Remote Similarity | 0.6822 | NPC317280 |
Remote Similarity | 0.6822 | NPC179411 |
Remote Similarity | 0.6822 | NPC329387 |
Remote Similarity | 0.6818 | NPC269644 |
Remote Similarity | 0.6804 | NPC95868 |
Remote Similarity | 0.6804 | NPC71664 |
Remote Similarity | 0.6792 | NPC61944 |
Remote Similarity | 0.6792 | NPC12695 |
Remote Similarity | 0.6789 | NPC284477 |
Remote Similarity | 0.6789 | NPC304873 |
Remote Similarity | 0.6789 | NPC25458 |
Remote Similarity | 0.6786 | NPC20485 |
Remote Similarity | 0.6783 | NPC93287 |
Remote Similarity | 0.6774 | NPC285679 |
Remote Similarity | 0.6774 | NPC271437 |
Remote Similarity | 0.6768 | NPC273758 |
Remote Similarity | 0.6765 | NPC325441 |
Remote Similarity | 0.6759 | NPC476042 |
Remote Similarity | 0.6759 | NPC118343 |
Remote Similarity | 0.6757 | NPC471186 |
Remote Similarity | 0.6757 | NPC269457 |
Remote Similarity | 0.6757 | NPC474307 |
Remote Similarity | 0.6757 | NPC472919 |
Remote Similarity | 0.6752 | NPC51345 |
Remote Similarity | 0.6735 | NPC273033 |
Remote Similarity | 0.6735 | NPC12936 |
Remote Similarity | 0.6733 | NPC318107 |
Remote Similarity | 0.6727 | NPC160382 |
Remote Similarity | 0.6727 | NPC247976 |
Remote Similarity | 0.6727 | NPC164859 |
Remote Similarity | 0.6727 | NPC13426 |
Remote Similarity | 0.6726 | NPC31274 |
Remote Similarity | 0.6724 | NPC294458 |
Remote Similarity | 0.6724 | NPC471721 |
Remote Similarity | 0.6702 | NPC208075 |
Remote Similarity | 0.6702 | NPC108218 |
Remote Similarity | 0.67 | NPC44546 |
Remote Similarity | 0.6697 | NPC282895 |
Remote Similarity | 0.6696 | NPC193640 |
Remote Similarity | 0.6696 | NPC25385 |
Remote Similarity | 0.6696 | NPC475905 |
Remote Similarity | 0.6696 | NPC158282 |
Remote Similarity | 0.6667 | NPC322598 |
Remote Similarity | 0.6667 | NPC88141 |
Remote Similarity | 0.6667 | NPC221275 |
Remote Similarity | 0.6667 | NPC249067 |
Remote Similarity | 0.6667 | NPC77273 |
Remote Similarity | 0.6639 | NPC325295 |
Remote Similarity | 0.6639 | NPC76308 |
Remote Similarity | 0.6638 | NPC306977 |
Remote Similarity | 0.6638 | NPC242957 |
Remote Similarity | 0.6638 | NPC477475 |
Remote Similarity | 0.6638 | NPC206414 |
Remote Similarity | 0.6638 | NPC477476 |
Remote Similarity | 0.6638 | NPC287055 |
Remote Similarity | 0.6637 | NPC249811 |
Remote Similarity | 0.6637 | NPC21929 |
Remote Similarity | 0.6636 | NPC474112 |
Remote Similarity | 0.6635 | NPC258627 |
Remote Similarity | 0.6635 | NPC172128 |
Remote Similarity | 0.6632 | NPC32203 |
Remote Similarity | 0.6632 | NPC189371 |
Remote Similarity | 0.6632 | NPC206800 |
Remote Similarity | 0.661 | NPC9274 |
Remote Similarity | 0.6609 | NPC321252 |
Remote Similarity | 0.6609 | NPC252544 |
Remote Similarity | 0.6607 | NPC13495 |
Remote Similarity | 0.6607 | NPC67043 |
Remote Similarity | 0.6607 | NPC134120 |
Remote Similarity | 0.6606 | NPC228435 |
Remote Similarity | 0.6606 | NPC325497 |
Remote Similarity | 0.66 | NPC208183 |
Remote Similarity | 0.66 | NPC243289 |
Remote Similarity | 0.6598 | NPC137847 |
Remote Similarity | 0.6598 | NPC103488 |
Remote Similarity | 0.6598 | NPC76455 |
TTD   | DNCL002244 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 24770514 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 388.15 |
ALogP   | -0.1914 |
MLogP   | 3.44 |
XLogP   | 8.814 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 14 |
TPSA   | 87.9 |
RO5 Violation   | 2 |