Drug ID:   | NPD2759 |
Drug Name:   | |
Molecular Formula:   | C18H14N4O3S |
Canonical SMILES:   | COc1cc(ccc1S(=O)c1ccccc1)c1c[nH]n2c1ncnc2=O |
Standard InCHI:   | InChI=1S/C18H14N4O3S/c1-25-15-9-12(14-10-21-22-17(14)19-11-20-18(22)23)7-8-16(15)26(24)13-5-3-2-4-6-13/h2-11,21H,1H3 |
Standard InCHIKey:   | RAUZDCRFPSDXRB-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 | 0.6538 | NPC13397 |
Remote Similarity | 0.6337 | NPC471306 |
Remote Similarity | 0.6337 | NPC471321 |
Remote Similarity | 0.6335 | NPC208280 |
Remote Similarity | 0.6276 | NPC181905 |
Remote Similarity | 0.6272 | NPC471314 |
Remote Similarity | 0.6272 | NPC471315 |
Remote Similarity | 0.6215 | NPC237227 |
Remote Similarity | 0.6171 | NPC476570 |
Remote Similarity | 0.617 | NPC292003 |
Remote Similarity | 0.6131 | NPC43275 |
Remote Similarity | 0.6127 | NPC301713 |
Remote Similarity | 0.6124 | NPC11147 |
Remote Similarity | 0.6117 | NPC203424 |
Remote Similarity | 0.6117 | NPC206372 |
Remote Similarity | 0.6095 | NPC53596 |
Remote Similarity | 0.6095 | NPC17388 |
Remote Similarity | 0.6095 | NPC289330 |
Remote Similarity | 0.6095 | NPC471308 |
Remote Similarity | 0.6095 | NPC160120 |
Remote Similarity | 0.6062 | NPC94292 |
Remote Similarity | 0.6054 | NPC474652 |
Remote Similarity | 0.6054 | NPC474649 |
Remote Similarity | 0.6045 | NPC118419 |
Remote Similarity | 0.6037 | NPC21890 |
Remote Similarity | 0.599 | NPC130921 |
Remote Similarity | 0.5988 | NPC298486 |
Remote Similarity | 0.5979 | NPC476568 |
Remote Similarity | 0.5979 | NPC247251 |
Remote Similarity | 0.5955 | NPC214869 |
Remote Similarity | 0.5926 | NPC478005 |
Remote Similarity | 0.5924 | NPC475698 |
Remote Similarity | 0.5917 | NPC120075 |
Remote Similarity | 0.5914 | NPC9373 |
Remote Similarity | 0.5909 | NPC251571 |
Remote Similarity | 0.5909 | NPC172403 |
Remote Similarity | 0.5906 | NPC263835 |
Remote Similarity | 0.5904 | NPC470019 |
Remote Similarity | 0.5899 | NPC114102 |
Remote Similarity | 0.5893 | NPC303370 |
Remote Similarity | 0.5886 | NPC29477 |
Remote Similarity | 0.5879 | NPC471316 |
Remote Similarity | 0.5879 | NPC193528 |
Remote Similarity | 0.5876 | NPC155838 |
Remote Similarity | 0.587 | NPC323204 |
Remote Similarity | 0.5864 | NPC298924 |
Remote Similarity | 0.5864 | NPC28414 |
Remote Similarity | 0.5862 | NPC211218 |
Remote Similarity | 0.585 | NPC177023 |
Remote Similarity | 0.5843 | NPC52029 |
Remote Similarity | 0.5843 | NPC195749 |
Remote Similarity | 0.5843 | NPC35961 |
Remote Similarity | 0.5833 | NPC267237 |
Remote Similarity | 0.5829 | NPC95733 |
Remote Similarity | 0.5829 | NPC62101 |
Remote Similarity | 0.5824 | NPC174754 |
Remote Similarity | 0.5821 | NPC474902 |
Remote Similarity | 0.5819 | NPC153990 |
Remote Similarity | 0.5815 | NPC83289 |
Remote Similarity | 0.5815 | NPC59661 |
Remote Similarity | 0.5815 | NPC212850 |
Remote Similarity | 0.5815 | NPC189724 |
Remote Similarity | 0.5812 | NPC52475 |
Remote Similarity | 0.5806 | NPC474553 |
Remote Similarity | 0.5801 | NPC29650 |
Remote Similarity | 0.5798 | NPC290404 |
Remote Similarity | 0.5795 | NPC22014 |
Remote Similarity | 0.5795 | NPC216816 |
Remote Similarity | 0.5793 | NPC186469 |
Remote Similarity | 0.5792 | NPC214988 |
Remote Similarity | 0.5792 | NPC254610 |
Remote Similarity | 0.5781 | NPC18614 |
Remote Similarity | 0.5781 | NPC58661 |
Remote Similarity | 0.5778 | NPC478007 |
Remote Similarity | 0.5778 | NPC130595 |
Remote Similarity | 0.5778 | NPC93882 |
Remote Similarity | 0.5775 | NPC247298 |
Remote Similarity | 0.5773 | NPC131440 |
Remote Similarity | 0.5771 | NPC217277 |
Remote Similarity | 0.5769 | NPC138365 |
Remote Similarity | 0.5767 | NPC42383 |
Remote Similarity | 0.5763 | NPC218323 |
Remote Similarity | 0.5759 | NPC276665 |
Remote Similarity | 0.5759 | NPC265473 |
Remote Similarity | 0.5758 | NPC97811 |
Remote Similarity | 0.5756 | NPC256369 |
Remote Similarity | 0.5753 | NPC222039 |
Remote Similarity | 0.5753 | NPC470247 |
Remote Similarity | 0.5753 | NPC100478 |
Remote Similarity | 0.5751 | NPC191200 |
Remote Similarity | 0.5751 | NPC291583 |
Remote Similarity | 0.5749 | NPC329731 |
Remote Similarity | 0.5747 | NPC211992 |
Remote Similarity | 0.5746 | NPC313737 |
Remote Similarity | 0.5746 | NPC285078 |
Remote Similarity | 0.5746 | NPC6854 |
Remote Similarity | 0.5746 | NPC160692 |
Remote Similarity | 0.5745 | NPC5462 |
Remote Similarity | 0.5743 | NPC143450 |
Remote Similarity | 0.5739 | NPC470008 |
Remote Similarity | 0.5738 | NPC307682 |
Remote Similarity | 0.5738 | NPC231884 |
Remote Similarity | 0.5738 | NPC42793 |
Remote Similarity | 0.5738 | NPC167944 |
Remote Similarity | 0.5736 | NPC254700 |
Remote Similarity | 0.5736 | NPC313375 |
Remote Similarity | 0.5736 | NPC314725 |
Remote Similarity | 0.5731 | NPC323948 |
Remote Similarity | 0.573 | NPC314682 |
Remote Similarity | 0.573 | NPC186898 |
Remote Similarity | 0.5728 | NPC477527 |
Remote Similarity | 0.5727 | NPC478008 |
Remote Similarity | 0.5723 | NPC321133 |
Remote Similarity | 0.5714 | NPC218530 |
Remote Similarity | 0.5714 | NPC245974 |
Remote Similarity | 0.5714 | NPC257143 |
Remote Similarity | 0.5708 | NPC476465 |
Remote Similarity | 0.5707 | NPC14600 |
Remote Similarity | 0.5707 | NPC60538 |
Remote Similarity | 0.5707 | NPC312770 |
Remote Similarity | 0.5707 | NPC160607 |
Remote Similarity | 0.5707 | NPC204848 |
Remote Similarity | 0.5707 | NPC41473 |
Remote Similarity | 0.5707 | NPC207824 |
Remote Similarity | 0.5699 | NPC328750 |
Remote Similarity | 0.5699 | NPC213206 |
Remote Similarity | 0.5699 | NPC474915 |
Remote Similarity | 0.5699 | NPC188163 |
Remote Similarity | 0.5691 | NPC80928 |
Remote Similarity | 0.569 | NPC83279 |
Remote Similarity | 0.5686 | NPC153554 |
Remote Similarity | 0.5686 | NPC222592 |
Remote Similarity | 0.5686 | NPC168486 |
Remote Similarity | 0.5682 | NPC13020 |
Remote Similarity | 0.5682 | NPC140359 |
Remote Similarity | 0.5682 | NPC328267 |
Remote Similarity | 0.5676 | NPC299583 |
Remote Similarity | 0.5673 | NPC258992 |
Remote Similarity | 0.5673 | NPC4910 |
Remote Similarity | 0.5667 | NPC262641 |
Remote Similarity | 0.5665 | NPC228040 |
Remote Similarity | 0.5663 | NPC146530 |
Remote Similarity | 0.5661 | NPC130926 |
Remote Similarity | 0.5661 | NPC189908 |
Remote Similarity | 0.5659 | NPC169766 |
Remote Similarity | 0.5655 | NPC166837 |
Remote Similarity | 0.5648 | NPC277669 |
Remote Similarity | 0.5648 | NPC76213 |
Remote Similarity | 0.5645 | NPC477837 |
Remote Similarity | 0.5645 | NPC77572 |
Remote Similarity | 0.5645 | NPC168861 |
Remote Similarity | 0.5645 | NPC477838 |
Remote Similarity | 0.5644 | NPC164608 |
Remote Similarity | 0.5641 | NPC93593 |
Remote Similarity | 0.5641 | NPC319320 |
Remote Similarity | 0.5641 | NPC287757 |
Remote Similarity | 0.5638 | NPC473804 |
Remote Similarity | 0.5635 | NPC255550 |
Remote Similarity | 0.5635 | NPC308885 |
Remote Similarity | 0.5632 | NPC41801 |
Remote Similarity | 0.5625 | NPC182119 |
Remote Similarity | 0.5622 | NPC85482 |
Remote Similarity | 0.5622 | NPC253429 |
Remote Similarity | 0.5618 | NPC476249 |
Remote Similarity | 0.5615 | NPC470925 |
Remote Similarity | 0.561 | NPC70092 |
Remote Similarity | 0.5608 | NPC119569 |
Remote Similarity | 0.5604 | NPC471953 |
Remote Similarity | 0.5602 | NPC277857 |
Remote Similarity | 0.5602 | NPC115144 |
Remote Similarity | 0.56 | NPC324702 |
Molecular Weight   | 366.08 |
ALogP   | -2.6505 |
MLogP   | 2.56 |
XLogP   | 1.604 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 102.57 |
RO5 Violation   | 0 |