Drug Information

Drug ID:  NPD3801
Drug Name:  
Molecular Formula:  C20H17N3O4S
Canonical SMILES:  Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1ncco1
Standard InCHI:  InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
Standard InCHIKey:  LJGUZUROJOJEMI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3801

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.


  Similar Natural Products

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 0.7884 NPC196718
Intermediate Similarity 0.781 NPC102593
Intermediate Similarity 0.7373 NPC161801
Intermediate Similarity 0.7194 NPC240384
Intermediate Similarity 0.7143 NPC141053
Intermediate Similarity 0.7126 NPC477589
Intermediate Similarity 0.7126 NPC477587
Intermediate Similarity 0.7091 NPC196449
Intermediate Similarity 0.7091 NPC314222
Intermediate Similarity 0.7083 NPC258048
Intermediate Similarity 0.707 NPC477585
Intermediate Similarity 0.707 NPC477588
Intermediate Similarity 0.707 NPC477590
Intermediate Similarity 0.707 NPC477586
Intermediate Similarity 0.7056 NPC216612
Intermediate Similarity 0.7031 NPC101350
Remote Similarity 0.6992 NPC235685
Remote Similarity 0.6981 NPC53534
Remote Similarity 0.6952 NPC152620
Remote Similarity 0.6929 NPC260434
Remote Similarity 0.6911 NPC148889
Remote Similarity 0.6858 NPC75179
Remote Similarity 0.6836 NPC473186
Remote Similarity 0.6825 NPC122436
Remote Similarity 0.6816 NPC123839
Remote Similarity 0.6815 NPC36405
Remote Similarity 0.68 NPC269270
Remote Similarity 0.6792 NPC26543
Remote Similarity 0.6783 NPC39370
Remote Similarity 0.6773 NPC323969
Remote Similarity 0.6773 NPC14686
Remote Similarity 0.6759 NPC322482
Remote Similarity 0.6755 NPC63971
Remote Similarity 0.6755 NPC91868
Remote Similarity 0.6749 NPC315411
Remote Similarity 0.6735 NPC266249
Remote Similarity 0.6735 NPC287208
Remote Similarity 0.6733 NPC168209
Remote Similarity 0.6731 NPC470022
Remote Similarity 0.6731 NPC15801
Remote Similarity 0.673 NPC316224
Remote Similarity 0.6719 NPC194740
Remote Similarity 0.6718 NPC182222
Remote Similarity 0.6708 NPC475774
Remote Similarity 0.6694 NPC474428
Remote Similarity 0.6667 NPC165964
Remote Similarity 0.6667 NPC267928
Remote Similarity 0.6667 NPC142385
Remote Similarity 0.6654 NPC243633
Remote Similarity 0.6654 NPC185197
Remote Similarity 0.6654 NPC175150
Remote Similarity 0.6642 NPC78609
Remote Similarity 0.6641 NPC49547
Remote Similarity 0.664 NPC477979
Remote Similarity 0.6629 NPC72905
Remote Similarity 0.6627 NPC131885
Remote Similarity 0.6615 NPC74575
Remote Similarity 0.6615 NPC329631
Remote Similarity 0.6613 NPC269367
Remote Similarity 0.66 NPC236668
Remote Similarity 0.6596 NPC282103
Remote Similarity 0.6585 NPC315061
Remote Similarity 0.658 NPC137353
Remote Similarity 0.6574 NPC146976
Remote Similarity 0.6565 NPC470017
Remote Similarity 0.6562 NPC314633
Remote Similarity 0.656 NPC118940
Remote Similarity 0.656 NPC110182
Remote Similarity 0.6554 NPC72715
Remote Similarity 0.6552 NPC180504
Remote Similarity 0.655 NPC257851
Remote Similarity 0.6548 NPC274982
Remote Similarity 0.6534 NPC207866
Remote Similarity 0.6525 NPC471762
Remote Similarity 0.652 NPC187501
Remote Similarity 0.6517 NPC208522
Remote Similarity 0.6515 NPC135950
Remote Similarity 0.6508 NPC16066
Remote Similarity 0.6507 NPC326930
Remote Similarity 0.6507 NPC475301
Remote Similarity 0.6507 NPC53255
Remote Similarity 0.6507 NPC85879
Remote Similarity 0.6486 NPC328928
Remote Similarity 0.6486 NPC140296
Remote Similarity 0.6484 NPC13603
Remote Similarity 0.6477 NPC472061
Remote Similarity 0.6475 NPC267853
Remote Similarity 0.6475 NPC103361
Remote Similarity 0.6471 NPC288987
Remote Similarity 0.6471 NPC208084
Remote Similarity 0.6468 NPC324361
Remote Similarity 0.6457 NPC472285
Remote Similarity 0.6455 NPC472434
Remote Similarity 0.6454 NPC146418
Remote Similarity 0.645 NPC244897
Remote Similarity 0.645 NPC471004
Remote Similarity 0.6449 NPC19872
Remote Similarity 0.6448 NPC470018
Remote Similarity 0.6445 NPC276657
Remote Similarity 0.6445 NPC225279
Remote Similarity 0.6444 NPC270515
Remote Similarity 0.6439 NPC473187
Remote Similarity 0.6436 NPC472436
Remote Similarity 0.6434 NPC205372
Remote Similarity 0.6431 NPC303658
Remote Similarity 0.6423 NPC192712
Remote Similarity 0.6423 NPC157931
Remote Similarity 0.6415 NPC184225
Remote Similarity 0.6414 NPC470020
Remote Similarity 0.6413 NPC473833
Remote Similarity 0.6412 NPC477112
Remote Similarity 0.6412 NPC315062
Remote Similarity 0.6406 NPC313804
Remote Similarity 0.6406 NPC315804
Remote Similarity 0.6406 NPC298436
Remote Similarity 0.6403 NPC476287
Remote Similarity 0.6402 NPC316411
Remote Similarity 0.6398 NPC314954
Remote Similarity 0.6398 NPC66777
Remote Similarity 0.6395 NPC16352
Remote Similarity 0.6392 NPC27041
Remote Similarity 0.6392 NPC305984
Remote Similarity 0.639 NPC476460
Remote Similarity 0.639 NPC138370
Remote Similarity 0.6389 NPC82370
Remote Similarity 0.6388 NPC469554
Remote Similarity 0.6387 NPC472435
Remote Similarity 0.6386 NPC472286
Remote Similarity 0.6386 NPC472287
Remote Similarity 0.6386 NPC175602
Remote Similarity 0.6385 NPC24370
Remote Similarity 0.6385 NPC319232
Remote Similarity 0.6378 NPC50562
Remote Similarity 0.6375 NPC61038
Remote Similarity 0.6375 NPC174758
Remote Similarity 0.637 NPC475533
Remote Similarity 0.6367 NPC471978
Remote Similarity 0.6364 NPC26679
Remote Similarity 0.6364 NPC38237
Remote Similarity 0.636 NPC249583
Remote Similarity 0.6357 NPC198503
Remote Similarity 0.6357 NPC471979
Remote Similarity 0.6353 NPC67658
Remote Similarity 0.6349 NPC469489
Remote Similarity 0.6347 NPC475315
Remote Similarity 0.6347 NPC324619
Remote Similarity 0.6346 NPC471615
Remote Similarity 0.6345 NPC327592
Remote Similarity 0.6345 NPC472259
Remote Similarity 0.6341 NPC123395
Remote Similarity 0.634 NPC253675
Remote Similarity 0.6337 NPC198673
Remote Similarity 0.6337 NPC473188
Remote Similarity 0.6333 NPC471013
Remote Similarity 0.6333 NPC148896
Remote Similarity 0.6333 NPC180668
Remote Similarity 0.6332 NPC210434
Remote Similarity 0.6326 NPC101543
Remote Similarity 0.6326 NPC207686
Remote Similarity 0.632 NPC317373
Remote Similarity 0.6318 NPC54066
Remote Similarity 0.6316 NPC477549
Remote Similarity 0.6312 NPC24019
Remote Similarity 0.631 NPC174672
Remote Similarity 0.6308 NPC230683
Remote Similarity 0.6308 NPC229893
Remote Similarity 0.6305 NPC245816
Remote Similarity 0.6305 NPC476138
Remote Similarity 0.6304 NPC264285
Remote Similarity 0.6302 NPC172222
Remote Similarity 0.6302 NPC323752
Remote Similarity 0.6302 NPC22481
Remote Similarity 0.6301 NPC168911
Remote Similarity 0.63 NPC10904
Remote Similarity 0.6299 NPC318299
Remote Similarity 0.6298 NPC186351
Remote Similarity 0.6295 NPC183777
Remote Similarity 0.6292 NPC184680
Remote Similarity 0.6291 NPC244543
Remote Similarity 0.6289 NPC170114
Remote Similarity 0.6289 NPC322064
Remote Similarity 0.6286 NPC132385
Remote Similarity 0.6284 NPC97746
Remote Similarity 0.6284 NPC179287
Remote Similarity 0.6283 NPC119134
Remote Similarity 0.628 NPC285558
Remote Similarity 0.6278 NPC34770
Remote Similarity 0.6275 NPC39500
Remote Similarity 0.6275 NPC317752
Remote Similarity 0.627 NPC82548
Remote Similarity 0.6269 NPC470785
Remote Similarity 0.6265 NPC295898
Remote Similarity 0.6259 NPC216369
Remote Similarity 0.6259 NPC166712
Remote Similarity 0.6255 NPC45190
Remote Similarity 0.6255 NPC108342
Remote Similarity 0.6255 NPC470164
Remote Similarity 0.6255 NPC323345
Remote Similarity 0.6254 NPC478013
Remote Similarity 0.625 NPC237740

Drug Structure

External Identifiers

TTD   DNC004515
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9843631
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  395.09
ALogP  -0.1632
MLogP  2.78
XLogP  4.76
HDA  4
HBD  1
Rotatable Bonds  7
TPSA  106.61
RO5 Violation  0