Drug Information

Drug ID:  NPD682
Drug Name:  EML-336
Molecular Formula:  C12H10N2O3S
Canonical SMILES:  N#Cc1ccc(cc1)OCCC1SC(=O)N=C1O
Standard InCHI:  InChI=1S/C12H10N2O3S/c13-7-8-1-3-9(4-2-8)17-6-5-10-11(15)14-12(16)18-10/h1-4,10H,5-6H2,(H,14,15,16)
Standard InCHIKey:  LGSOKZOQANLOEU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD682

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 0.7324 NPC169766
Intermediate Similarity 0.7313 NPC256369
Intermediate Similarity 0.7259 NPC263835
Intermediate Similarity 0.7231 NPC166837
Intermediate Similarity 0.7222 NPC108875
Intermediate Similarity 0.7222 NPC38079
Intermediate Similarity 0.72 NPC51633
Intermediate Similarity 0.7165 NPC470393
Intermediate Similarity 0.7165 NPC8302
Intermediate Similarity 0.7143 NPC192596
Intermediate Similarity 0.7132 NPC112823
Intermediate Similarity 0.7132 NPC146530
Intermediate Similarity 0.708 NPC86966
Intermediate Similarity 0.708 NPC324702
Intermediate Similarity 0.704 NPC100870
Intermediate Similarity 0.7015 NPC303370
Intermediate Similarity 0.7014 NPC471953
Intermediate Similarity 0.7014 NPC274732
Intermediate Similarity 0.7007 NPC321285
Intermediate Similarity 0.7 NPC309982
Remote Similarity 0.6972 NPC198798
Remote Similarity 0.697 NPC266932
Remote Similarity 0.6963 NPC258992
Remote Similarity 0.6953 NPC283546
Remote Similarity 0.6934 NPC43275
Remote Similarity 0.6905 NPC471576
Remote Similarity 0.6899 NPC473855
Remote Similarity 0.6899 NPC128730
Remote Similarity 0.6897 NPC470392
Remote Similarity 0.6897 NPC307123
Remote Similarity 0.6897 NPC97870
Remote Similarity 0.6897 NPC247018
Remote Similarity 0.6894 NPC46844
Remote Similarity 0.6875 NPC305205
Remote Similarity 0.6861 NPC5932
Remote Similarity 0.685 NPC107101
Remote Similarity 0.6849 NPC105541
Remote Similarity 0.6846 NPC176971
Remote Similarity 0.6825 NPC95755
Remote Similarity 0.6815 NPC235250
Remote Similarity 0.6803 NPC8002
Remote Similarity 0.6803 NPC259134
Remote Similarity 0.6803 NPC177844
Remote Similarity 0.6803 NPC99886
Remote Similarity 0.6797 NPC307425
Remote Similarity 0.6797 NPC189908
Remote Similarity 0.6794 NPC157473
Remote Similarity 0.6794 NPC151530
Remote Similarity 0.6794 NPC194034
Remote Similarity 0.6788 NPC323948
Remote Similarity 0.6772 NPC275104
Remote Similarity 0.6763 NPC41801
Remote Similarity 0.6763 NPC471308
Remote Similarity 0.6763 NPC17388
Remote Similarity 0.6763 NPC289330
Remote Similarity 0.6763 NPC160120
Remote Similarity 0.6763 NPC53596
Remote Similarity 0.6761 NPC95733
Remote Similarity 0.6761 NPC62101
Remote Similarity 0.6755 NPC123761
Remote Similarity 0.6748 NPC151764
Remote Similarity 0.6748 NPC71853
Remote Similarity 0.6744 NPC179686
Remote Similarity 0.6742 NPC291837
Remote Similarity 0.6741 NPC301735
Remote Similarity 0.6736 NPC191302
Remote Similarity 0.6719 NPC13755
Remote Similarity 0.6716 NPC55300
Remote Similarity 0.6714 NPC83279
Remote Similarity 0.6714 NPC183262
Remote Similarity 0.6713 NPC29477
Remote Similarity 0.6711 NPC307682
Remote Similarity 0.6694 NPC321956
Remote Similarity 0.6693 NPC107619
Remote Similarity 0.6693 NPC175298
Remote Similarity 0.6692 NPC474603
Remote Similarity 0.6692 NPC2518
Remote Similarity 0.6692 NPC12987
Remote Similarity 0.6691 NPC161696
Remote Similarity 0.669 NPC211218
Remote Similarity 0.6689 NPC212850
Remote Similarity 0.6689 NPC83289
Remote Similarity 0.6689 NPC189724
Remote Similarity 0.6667 NPC251306
Remote Similarity 0.6667 NPC115379
Remote Similarity 0.6667 NPC165646
Remote Similarity 0.6667 NPC258171
Remote Similarity 0.6643 NPC300955
Remote Similarity 0.6642 NPC296526
Remote Similarity 0.6642 NPC231251
Remote Similarity 0.6642 NPC25067
Remote Similarity 0.6642 NPC88868
Remote Similarity 0.6641 NPC171843
Remote Similarity 0.6641 NPC473393
Remote Similarity 0.6641 NPC238115
Remote Similarity 0.6623 NPC36434
Remote Similarity 0.6622 NPC132308
Remote Similarity 0.6621 NPC202776
Remote Similarity 0.6621 NPC186898
Remote Similarity 0.662 NPC471314
Remote Similarity 0.662 NPC471315
Remote Similarity 0.6618 NPC26524
Remote Similarity 0.6615 NPC178902
Remote Similarity 0.6597 NPC152186
Remote Similarity 0.6597 NPC71105
Remote Similarity 0.6597 NPC246133
Remote Similarity 0.6597 NPC182147
Remote Similarity 0.6597 NPC170583
Remote Similarity 0.6597 NPC207541
Remote Similarity 0.6596 NPC318357
Remote Similarity 0.6591 NPC326447
Remote Similarity 0.6591 NPC113457
Remote Similarity 0.6591 NPC231705
Remote Similarity 0.6587 NPC471581
Remote Similarity 0.6579 NPC298821
Remote Similarity 0.6567 NPC474272
Remote Similarity 0.6567 NPC234639
Remote Similarity 0.6565 NPC109637
Remote Similarity 0.6552 NPC156944
Remote Similarity 0.6552 NPC251466
Remote Similarity 0.6547 NPC142042
Remote Similarity 0.6541 NPC227894
Remote Similarity 0.6536 NPC195814
Remote Similarity 0.6525 NPC469708
Remote Similarity 0.6525 NPC60589
Remote Similarity 0.6522 NPC51345
Remote Similarity 0.6522 NPC301321
Remote Similarity 0.6519 NPC137685
Remote Similarity 0.6516 NPC136951
Remote Similarity 0.6516 NPC161155
Remote Similarity 0.6516 NPC97004
Remote Similarity 0.6516 NPC247298
Remote Similarity 0.6515 NPC42383
Remote Similarity 0.6515 NPC475269
Remote Similarity 0.6507 NPC251571
Remote Similarity 0.6507 NPC153990
Remote Similarity 0.6507 NPC157740
Remote Similarity 0.6507 NPC99798
Remote Similarity 0.6507 NPC41331
Remote Similarity 0.6507 NPC291449
Remote Similarity 0.65 NPC293424
Remote Similarity 0.65 NPC101503
Remote Similarity 0.65 NPC74821
Remote Similarity 0.6496 NPC90903
Remote Similarity 0.6493 NPC75440
Remote Similarity 0.6493 NPC241549
Remote Similarity 0.6493 NPC201959
Remote Similarity 0.6489 NPC298224
Remote Similarity 0.6489 NPC304638
Remote Similarity 0.6486 NPC308885
Remote Similarity 0.6486 NPC114102
Remote Similarity 0.6486 NPC255550
Remote Similarity 0.6483 NPC320242
Remote Similarity 0.648 NPC318429
Remote Similarity 0.6479 NPC198734
Remote Similarity 0.6479 NPC269242
Remote Similarity 0.6479 NPC469412
Remote Similarity 0.6475 NPC154256
Remote Similarity 0.6475 NPC290470
Remote Similarity 0.6474 NPC97282
Remote Similarity 0.6474 NPC313414
Remote Similarity 0.6471 NPC78918
Remote Similarity 0.6471 NPC139617
Remote Similarity 0.6471 NPC245552
Remote Similarity 0.6467 NPC284855
Remote Similarity 0.6467 NPC282477
Remote Similarity 0.6466 NPC41594
Remote Similarity 0.6463 NPC246974
Remote Similarity 0.6463 NPC469977
Remote Similarity 0.6463 NPC147247
Remote Similarity 0.6463 NPC155838
Remote Similarity 0.6458 NPC212176
Remote Similarity 0.6454 NPC37858
Remote Similarity 0.6454 NPC295259
Remote Similarity 0.6454 NPC163036
Remote Similarity 0.6452 NPC104216
Remote Similarity 0.6449 NPC252004
Remote Similarity 0.6444 NPC246358
Remote Similarity 0.6444 NPC259554
Remote Similarity 0.6444 NPC233731
Remote Similarity 0.6444 NPC149545
Remote Similarity 0.6444 NPC7097
Remote Similarity 0.6444 NPC258056
Remote Similarity 0.6444 NPC36108
Remote Similarity 0.6443 NPC93882
Remote Similarity 0.6443 NPC130595
Remote Similarity 0.6439 NPC38209
Remote Similarity 0.6438 NPC301713
Remote Similarity 0.6438 NPC474476
Remote Similarity 0.6433 NPC245974
Remote Similarity 0.6424 NPC196708
Remote Similarity 0.6423 NPC474920
Remote Similarity 0.6419 NPC35961
Remote Similarity 0.6419 NPC470706
Remote Similarity 0.6419 NPC52029
Remote Similarity 0.6419 NPC195749
Remote Similarity 0.6418 NPC142297
Remote Similarity 0.6418 NPC233320
Remote Similarity 0.6414 NPC287429
Remote Similarity 0.6412 NPC84325

Drug Structure

External Identifiers

TTD   DIB011360
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  262.04
ALogP  -0.2952
MLogP  2.12
XLogP  1.669
HDA  4
HBD  1
Rotatable Bonds  5
TPSA  107.98
RO5 Violation  0