Drug ID:   | NPD746 |
Drug Name:   | |
Molecular Formula:   | C12H13NO4S |
Canonical SMILES:   | COc1ccc2c(c1)CN(CCS2)C(=O)C(=O)O |
Standard InCHI:   | InChI=1S/C12H13NO4S/c1-17-9-2-3-10-8(6-9)7-13(4-5-18-10)11(14)12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16) |
Standard InCHIKey:   | FPWBHFYYVSNIFZ-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 | 0.6875 | NPC307682 |
Remote Similarity | 0.6747 | NPC189908 |
Remote Similarity | 0.6731 | NPC218323 |
Remote Similarity | 0.6722 | NPC20395 |
Remote Similarity | 0.6601 | NPC289330 |
Remote Similarity | 0.6601 | NPC17388 |
Remote Similarity | 0.6601 | NPC53596 |
Remote Similarity | 0.6601 | NPC160120 |
Remote Similarity | 0.6601 | NPC471308 |
Remote Similarity | 0.6591 | NPC94292 |
Remote Similarity | 0.6584 | NPC266425 |
Remote Similarity | 0.6582 | NPC172403 |
Remote Similarity | 0.6573 | NPC206941 |
Remote Similarity | 0.6564 | NPC416184 |
Remote Similarity | 0.6559 | NPC4910 |
Remote Similarity | 0.6559 | NPC329731 |
Remote Similarity | 0.6541 | NPC471306 |
Remote Similarity | 0.6541 | NPC471321 |
Remote Similarity | 0.6538 | NPC217277 |
Remote Similarity | 0.6532 | NPC470708 |
Remote Similarity | 0.6485 | NPC231572 |
Remote Similarity | 0.6474 | NPC471314 |
Remote Similarity | 0.6474 | NPC471315 |
Remote Similarity | 0.6456 | NPC124776 |
Remote Similarity | 0.6455 | NPC477526 |
Remote Similarity | 0.645 | NPC110337 |
Remote Similarity | 0.6442 | NPC167096 |
Remote Similarity | 0.6433 | NPC296858 |
Remote Similarity | 0.6429 | NPC177023 |
Remote Similarity | 0.6425 | NPC315388 |
Remote Similarity | 0.6424 | NPC470707 |
Remote Similarity | 0.642 | NPC217574 |
Remote Similarity | 0.6402 | NPC136330 |
Remote Similarity | 0.6402 | NPC73883 |
Remote Similarity | 0.6402 | NPC251454 |
Remote Similarity | 0.6402 | NPC277042 |
Remote Similarity | 0.6402 | NPC196609 |
Remote Similarity | 0.6402 | NPC255817 |
Remote Similarity | 0.6402 | NPC230698 |
Remote Similarity | 0.6402 | NPC205178 |
Remote Similarity | 0.6398 | NPC160193 |
Remote Similarity | 0.6374 | NPC324081 |
Remote Similarity | 0.637 | NPC288760 |
Remote Similarity | 0.6364 | NPC99078 |
Remote Similarity | 0.6364 | NPC131204 |
Remote Similarity | 0.6364 | NPC301050 |
Remote Similarity | 0.6364 | NPC469808 |
Remote Similarity | 0.6354 | NPC184933 |
Remote Similarity | 0.6354 | NPC59827 |
Remote Similarity | 0.6341 | NPC159150 |
Remote Similarity | 0.6341 | NPC193673 |
Remote Similarity | 0.6341 | NPC328419 |
Remote Similarity | 0.6341 | NPC94280 |
Remote Similarity | 0.6341 | NPC45783 |
Remote Similarity | 0.6341 | NPC103947 |
Remote Similarity | 0.6331 | NPC474553 |
Remote Similarity | 0.6325 | NPC238412 |
Remote Similarity | 0.6325 | NPC220923 |
Remote Similarity | 0.6325 | NPC252107 |
Remote Similarity | 0.6319 | NPC318862 |
Remote Similarity | 0.6319 | NPC130921 |
Remote Similarity | 0.631 | NPC204546 |
Remote Similarity | 0.6303 | NPC96406 |
Remote Similarity | 0.6303 | NPC180647 |
Remote Similarity | 0.6282 | NPC321133 |
Remote Similarity | 0.6278 | NPC473502 |
Remote Similarity | 0.6271 | NPC301163 |
Remote Similarity | 0.627 | NPC475421 |
Remote Similarity | 0.6265 | NPC145446 |
Remote Similarity | 0.6265 | NPC7018 |
Remote Similarity | 0.6265 | NPC137172 |
Remote Similarity | 0.6257 | NPC472923 |
Remote Similarity | 0.6257 | NPC9373 |
Remote Similarity | 0.6257 | NPC226601 |
Remote Similarity | 0.6256 | NPC477527 |
Remote Similarity | 0.6235 | NPC283079 |
Remote Similarity | 0.6229 | NPC119669 |
Remote Similarity | 0.6229 | NPC476579 |
Remote Similarity | 0.6228 | NPC214036 |
Remote Similarity | 0.6228 | NPC194359 |
Remote Similarity | 0.6228 | NPC95366 |
Remote Similarity | 0.6228 | NPC248505 |
Remote Similarity | 0.6228 | NPC28641 |
Remote Similarity | 0.6228 | NPC225745 |
Remote Similarity | 0.6228 | NPC113236 |
Remote Similarity | 0.622 | NPC470392 |
Remote Similarity | 0.6213 | NPC328750 |
Remote Similarity | 0.6213 | NPC474915 |
Remote Similarity | 0.6213 | NPC188163 |
Remote Similarity | 0.6213 | NPC213206 |
Remote Similarity | 0.6209 | NPC196091 |
Remote Similarity | 0.6209 | NPC471568 |
Remote Similarity | 0.6209 | NPC473693 |
Remote Similarity | 0.6205 | NPC109580 |
Remote Similarity | 0.6188 | NPC171372 |
Remote Similarity | 0.6188 | NPC59567 |
Remote Similarity | 0.6182 | NPC160692 |
Remote Similarity | 0.6176 | NPC475698 |
Remote Similarity | 0.617 | NPC470112 |
Remote Similarity | 0.617 | NPC167763 |
Remote Similarity | 0.617 | NPC470903 |
Remote Similarity | 0.617 | NPC220961 |
Remote Similarity | 0.6167 | NPC135006 |
Remote Similarity | 0.6163 | NPC185838 |
Remote Similarity | 0.6159 | NPC255550 |
Remote Similarity | 0.6159 | NPC308885 |
Remote Similarity | 0.6158 | NPC291583 |
Remote Similarity | 0.6158 | NPC191200 |
Remote Similarity | 0.6154 | NPC231198 |
Remote Similarity | 0.6154 | NPC59661 |
Remote Similarity | 0.6154 | NPC186617 |
Remote Similarity | 0.6154 | NPC314682 |
Remote Similarity | 0.6154 | NPC469505 |
Remote Similarity | 0.6149 | NPC24233 |
Remote Similarity | 0.6149 | NPC246587 |
Remote Similarity | 0.6149 | NPC476571 |
Remote Similarity | 0.6149 | NPC147390 |
Remote Similarity | 0.6149 | NPC135538 |
Remote Similarity | 0.6149 | NPC428 |
Remote Similarity | 0.6131 | NPC471316 |
Remote Similarity | 0.6127 | NPC474649 |
Remote Similarity | 0.6127 | NPC474652 |
Remote Similarity | 0.6124 | NPC319320 |
Remote Similarity | 0.6124 | NPC287757 |
Remote Similarity | 0.6121 | NPC93882 |
Remote Similarity | 0.6121 | NPC130595 |
Remote Similarity | 0.6118 | NPC66518 |
Remote Similarity | 0.6118 | NPC21890 |
Remote Similarity | 0.6117 | NPC197335 |
Remote Similarity | 0.6117 | NPC270301 |
Remote Similarity | 0.6111 | NPC106786 |
Remote Similarity | 0.6108 | NPC138365 |
Remote Similarity | 0.6108 | NPC196708 |
Remote Similarity | 0.6105 | NPC128237 |
Remote Similarity | 0.6105 | NPC97004 |
Remote Similarity | 0.6105 | NPC83790 |
Remote Similarity | 0.6105 | NPC244338 |
Remote Similarity | 0.6105 | NPC136951 |
Remote Similarity | 0.6105 | NPC161155 |
Remote Similarity | 0.6105 | NPC299806 |
Remote Similarity | 0.6104 | NPC294941 |
Remote Similarity | 0.6102 | NPC471073 |
Remote Similarity | 0.6102 | NPC476580 |
Remote Similarity | 0.6102 | NPC270811 |
Remote Similarity | 0.6092 | NPC191376 |
Remote Similarity | 0.6092 | NPC321505 |
Remote Similarity | 0.6092 | NPC179825 |
Remote Similarity | 0.6092 | NPC476151 |
Remote Similarity | 0.6089 | NPC131440 |
Remote Similarity | 0.6085 | NPC314659 |
Remote Similarity | 0.6084 | NPC285078 |
Remote Similarity | 0.6084 | NPC313737 |
Remote Similarity | 0.6084 | NPC6854 |
Remote Similarity | 0.6082 | NPC266741 |
Remote Similarity | 0.6081 | NPC2518 |
Remote Similarity | 0.6071 | NPC470249 |
Remote Similarity | 0.6069 | NPC69623 |
Remote Similarity | 0.6069 | NPC97282 |
Remote Similarity | 0.6067 | NPC186469 |
Remote Similarity | 0.6064 | NPC474470 |
Remote Similarity | 0.6062 | NPC298486 |
Remote Similarity | 0.6059 | NPC470709 |
Remote Similarity | 0.6059 | NPC468984 |
Remote Similarity | 0.6057 | NPC475959 |
Remote Similarity | 0.6056 | NPC129603 |
Remote Similarity | 0.6056 | NPC65490 |
Remote Similarity | 0.6056 | NPC148014 |
Remote Similarity | 0.6056 | NPC40389 |
Remote Similarity | 0.6056 | NPC315707 |
Remote Similarity | 0.6056 | NPC78359 |
Remote Similarity | 0.6048 | NPC29650 |
Remote Similarity | 0.6048 | NPC284855 |
Remote Similarity | 0.6048 | NPC282477 |
Remote Similarity | 0.6048 | NPC218530 |
Remote Similarity | 0.6047 | NPC476567 |
Remote Similarity | 0.6047 | NPC136860 |
Remote Similarity | 0.6047 | NPC128019 |
Remote Similarity | 0.6047 | NPC81026 |
Remote Similarity | 0.6044 | NPC469479 |
Remote Similarity | 0.604 | NPC227255 |
Remote Similarity | 0.604 | NPC42383 |
Remote Similarity | 0.6036 | NPC253429 |
Remote Similarity | 0.6036 | NPC193528 |
Remote Similarity | 0.6034 | NPC13470 |
Remote Similarity | 0.6026 | NPC146530 |
Remote Similarity | 0.6024 | NPC118419 |
Remote Similarity | 0.6023 | NPC103379 |
Remote Similarity | 0.6023 | NPC123761 |
Remote Similarity | 0.6023 | NPC477565 |
Remote Similarity | 0.6022 | NPC92191 |
Remote Similarity | 0.6022 | NPC164608 |
Remote Similarity | 0.6022 | NPC59028 |
Remote Similarity | 0.6013 | NPC163674 |
Remote Similarity | 0.6013 | NPC269340 |
Remote Similarity | 0.6012 | NPC294249 |
Remote Similarity | 0.6012 | NPC11147 |
Remote Similarity | 0.6011 | NPC223124 |
Remote Similarity | 0.6011 | NPC298924 |
Remote Similarity | 0.6011 | NPC28414 |
Remote Similarity | 0.6 | NPC51957 |
Molecular Weight   | 267.06 |
ALogP   | -0.301 |
MLogP   | 2.12 |
XLogP   | 1.167 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 92.14 |
RO5 Violation   | 0 |