Drug Information

Drug ID:  NPD2019
Drug Name:  
Molecular Formula:  C16H17N3O7S2
Canonical SMILES:  CO[C@@]1(N=C(Cc2cccs2)[O-])C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=N)O
Standard InCHI:  InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1
Standard InCHIKey:  WZOZEZRFJCJXNZ-ZBFHGGJFSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2019

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 0.7329 NPC13470
Remote Similarity 0.6852 NPC468984
Remote Similarity 0.68 NPC315388
Remote Similarity 0.6684 NPC143325
Remote Similarity 0.6531 NPC190955
Remote Similarity 0.6489 NPC329961
Remote Similarity 0.6489 NPC122427
Remote Similarity 0.6421 NPC165538
Remote Similarity 0.6257 NPC105717
Remote Similarity 0.6196 NPC317725
Remote Similarity 0.6196 NPC326407
Remote Similarity 0.6196 NPC318930
Remote Similarity 0.6196 NPC317362
Remote Similarity 0.6188 NPC14877
Remote Similarity 0.6188 NPC145178
Remote Similarity 0.6188 NPC475350
Remote Similarity 0.6176 NPC471680
Remote Similarity 0.6114 NPC286551
Remote Similarity 0.6098 NPC251036
Remote Similarity 0.6061 NPC246079
Remote Similarity 0.6034 NPC283783
Remote Similarity 0.6012 NPC128237
Remote Similarity 0.6012 NPC83790
Remote Similarity 0.6012 NPC471265
Remote Similarity 0.6012 NPC471264
Remote Similarity 0.6 NPC269398
Remote Similarity 0.6 NPC263493
Remote Similarity 0.6 NPC288109
Remote Similarity 0.5988 NPC322878
Remote Similarity 0.5986 NPC11466
Remote Similarity 0.5976 NPC470884
Remote Similarity 0.5976 NPC178662
Remote Similarity 0.5976 NPC476133
Remote Similarity 0.5976 NPC92784
Remote Similarity 0.5976 NPC77992
Remote Similarity 0.5976 NPC98424
Remote Similarity 0.592 NPC329761
Remote Similarity 0.592 NPC225648
Remote Similarity 0.592 NPC135121
Remote Similarity 0.592 NPC145113
Remote Similarity 0.5909 NPC475168
Remote Similarity 0.5909 NPC7817
Remote Similarity 0.5896 NPC209509
Remote Similarity 0.5896 NPC477217
Remote Similarity 0.5896 NPC201244
Remote Similarity 0.5845 NPC475196
Remote Similarity 0.5843 NPC300315
Remote Similarity 0.5824 NPC68865
Remote Similarity 0.581 NPC470902
Remote Similarity 0.5805 NPC5620
Remote Similarity 0.5795 NPC4910
Remote Similarity 0.5795 NPC471821
Remote Similarity 0.5795 NPC471820
Remote Similarity 0.5795 NPC329731
Remote Similarity 0.578 NPC139326
Remote Similarity 0.5751 NPC161143
Remote Similarity 0.5747 NPC314388
Remote Similarity 0.5747 NPC315283
Remote Similarity 0.5743 NPC120203
Remote Similarity 0.5731 NPC127741
Remote Similarity 0.573 NPC119481
Remote Similarity 0.5714 NPC316008
Remote Similarity 0.5714 NPC313867
Remote Similarity 0.5714 NPC266741
Remote Similarity 0.5707 NPC477526
Remote Similarity 0.5706 NPC240848
Remote Similarity 0.57 NPC59827
Remote Similarity 0.57 NPC184933
Remote Similarity 0.5698 NPC89489
Remote Similarity 0.5698 NPC162104
Remote Similarity 0.5694 NPC166487
Remote Similarity 0.5685 NPC300455
Remote Similarity 0.5682 NPC314358
Remote Similarity 0.5682 NPC81026
Remote Similarity 0.5674 NPC473398
Remote Similarity 0.5674 NPC129666
Remote Similarity 0.5657 NPC52748
Remote Similarity 0.565 NPC319751
Remote Similarity 0.5631 NPC75498
Remote Similarity 0.5628 NPC297145
Remote Similarity 0.5628 NPC323336
Remote Similarity 0.5628 NPC197743
Remote Similarity 0.5628 NPC326349
Remote Similarity 0.5616 NPC477527
Remote Similarity 0.5614 NPC248283
Remote Similarity 0.5612 NPC96016
Remote Similarity 0.5608 NPC144780
Remote Similarity 0.56 NPC161069

Drug Structure

External Identifiers

TTD   DAP000452
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   475319
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  426.04
ALogP  2.00E-04
MLogP  1.9
XLogP  0.679
HDA  10
HBD  3
Rotatable Bonds  12
TPSA  209.11
RO5 Violation  0