Drug Information

Drug ID:  NPD446
Drug Name:  
Molecular Formula:  C11H10O3S2
Canonical SMILES:  COC(=O)C(c1cccs1)(c1cccs1)O
Standard InCHI:  InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3
Standard InCHIKey:  SYHWYWHVEQQDMO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD446

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 0.7812 NPC475082
Intermediate Similarity 0.7542 NPC472170
Intermediate Similarity 0.75 NPC32356
Intermediate Similarity 0.7373 NPC173019
Intermediate Similarity 0.7083 NPC472171
Intermediate Similarity 0.7034 NPC474934
Intermediate Similarity 0.7025 NPC160382
Intermediate Similarity 0.7025 NPC472172
Remote Similarity 0.6949 NPC175376
Remote Similarity 0.6855 NPC475086
Remote Similarity 0.6833 NPC160548
Remote Similarity 0.6833 NPC210529
Remote Similarity 0.6833 NPC175852
Remote Similarity 0.6774 NPC472919
Remote Similarity 0.6724 NPC2751
Remote Similarity 0.6565 NPC221877
Remote Similarity 0.6532 NPC24122
Remote Similarity 0.6434 NPC190955
Remote Similarity 0.6412 NPC48525
Remote Similarity 0.64 NPC475115
Remote Similarity 0.6391 NPC210531
Remote Similarity 0.6357 NPC281604
Remote Similarity 0.6336 NPC158282
Remote Similarity 0.6333 NPC317645
Remote Similarity 0.6316 NPC469509
Remote Similarity 0.6279 NPC156648
Remote Similarity 0.6214 NPC14141
Remote Similarity 0.6183 NPC326187
Remote Similarity 0.616 NPC229242
Remote Similarity 0.6142 NPC25458
Remote Similarity 0.614 NPC8981
Remote Similarity 0.6127 NPC65310
Remote Similarity 0.6124 NPC13495
Remote Similarity 0.6111 NPC217621
Remote Similarity 0.6102 NPC95965
Remote Similarity 0.6099 NPC471466
Remote Similarity 0.609 NPC474314
Remote Similarity 0.6087 NPC195713
Remote Similarity 0.608 NPC253423
Remote Similarity 0.6074 NPC145990
Remote Similarity 0.6068 NPC288903
Remote Similarity 0.6068 NPC307163
Remote Similarity 0.6068 NPC472169
Remote Similarity 0.6068 NPC285773
Remote Similarity 0.6063 NPC52472
Remote Similarity 0.6047 NPC249067
Remote Similarity 0.6028 NPC469927
Remote Similarity 0.6016 NPC304873
Remote Similarity 0.6014 NPC311091
Remote Similarity 0.6014 NPC79608
Remote Similarity 0.6014 NPC471033
Remote Similarity 0.6 NPC474363
Remote Similarity 0.6 NPC105899
Remote Similarity 0.6 NPC322387
Remote Similarity 0.6 NPC148969
Remote Similarity 0.6 NPC217431
Remote Similarity 0.5985 NPC31274
Remote Similarity 0.5985 NPC85493
Remote Similarity 0.5984 NPC62765
Remote Similarity 0.5984 NPC185501
Remote Similarity 0.5984 NPC275104
Remote Similarity 0.5984 NPC474308
Remote Similarity 0.5984 NPC245561
Remote Similarity 0.5969 NPC255676
Remote Similarity 0.5969 NPC91820
Remote Similarity 0.5969 NPC82426
Remote Similarity 0.5969 NPC13426
Remote Similarity 0.5966 NPC294134
Remote Similarity 0.5956 NPC221870
Remote Similarity 0.5954 NPC136962
Remote Similarity 0.595 NPC329064
Remote Similarity 0.5944 NPC246166
Remote Similarity 0.594 NPC234639
Remote Similarity 0.5935 NPC110704
Remote Similarity 0.5931 NPC472707
Remote Similarity 0.5926 NPC17693
Remote Similarity 0.5923 NPC171831
Remote Similarity 0.5923 NPC280616
Remote Similarity 0.5923 NPC269644
Remote Similarity 0.5923 NPC19136
Remote Similarity 0.5923 NPC242913
Remote Similarity 0.592 NPC130398
Remote Similarity 0.5912 NPC85059
Remote Similarity 0.5909 NPC249811
Remote Similarity 0.5909 NPC277788
Remote Similarity 0.5906 NPC202743
Remote Similarity 0.5903 NPC476033
Remote Similarity 0.5899 NPC104514
Remote Similarity 0.5896 NPC260818
Remote Similarity 0.5896 NPC476003
Remote Similarity 0.5891 NPC284477
Remote Similarity 0.5882 NPC470794
Remote Similarity 0.5882 NPC172525
Remote Similarity 0.5874 NPC236981
Remote Similarity 0.5873 NPC61944
Remote Similarity 0.5873 NPC261947
Remote Similarity 0.587 NPC128249
Remote Similarity 0.587 NPC212891
Remote Similarity 0.5868 NPC89377
Remote Similarity 0.5865 NPC474364
Remote Similarity 0.5865 NPC83628
Remote Similarity 0.5865 NPC265407
Remote Similarity 0.5865 NPC469511
Remote Similarity 0.5859 NPC280869
Remote Similarity 0.5859 NPC325497
Remote Similarity 0.5857 NPC472708
Remote Similarity 0.5854 NPC274455
Remote Similarity 0.5854 NPC70940
Remote Similarity 0.5854 NPC86670
Remote Similarity 0.5852 NPC321852
Remote Similarity 0.5852 NPC185840
Remote Similarity 0.5839 NPC173034
Remote Similarity 0.5833 NPC475203
Remote Similarity 0.5833 NPC317592
Remote Similarity 0.5833 NPC474376
Remote Similarity 0.5833 NPC37622
Remote Similarity 0.5833 NPC37115
Remote Similarity 0.5833 NPC30594
Remote Similarity 0.5833 NPC472315
Remote Similarity 0.5833 NPC57607
Remote Similarity 0.5833 NPC472316
Remote Similarity 0.5827 NPC92754
Remote Similarity 0.5827 NPC249912
Remote Similarity 0.5827 NPC270654
Remote Similarity 0.5827 NPC276775
Remote Similarity 0.5827 NPC325295
Remote Similarity 0.5827 NPC76308
Remote Similarity 0.582 NPC304760
Remote Similarity 0.5816 NPC243059
Remote Similarity 0.5816 NPC280827
Remote Similarity 0.5814 NPC42211
Remote Similarity 0.5814 NPC282895
Remote Similarity 0.5814 NPC469481
Remote Similarity 0.5812 NPC127343
Remote Similarity 0.5809 NPC272524
Remote Similarity 0.5809 NPC474176
Remote Similarity 0.5804 NPC108286
Remote Similarity 0.5802 NPC226801
Remote Similarity 0.5798 NPC471895
Remote Similarity 0.5797 NPC216387
Remote Similarity 0.5793 NPC88403
Remote Similarity 0.5786 NPC63126
Remote Similarity 0.5781 NPC260000
Remote Similarity 0.5781 NPC225060
Remote Similarity 0.5781 NPC35448
Remote Similarity 0.5781 NPC78701
Remote Similarity 0.5778 NPC222084
Remote Similarity 0.5778 NPC95126
Remote Similarity 0.5778 NPC475002
Remote Similarity 0.5776 NPC299367
Remote Similarity 0.5772 NPC9822
Remote Similarity 0.5772 NPC220893
Remote Similarity 0.5769 NPC154905
Remote Similarity 0.5769 NPC60373
Remote Similarity 0.5766 NPC109241
Remote Similarity 0.5766 NPC11824
Remote Similarity 0.5766 NPC237366
Remote Similarity 0.5766 NPC87069
Remote Similarity 0.5766 NPC153053
Remote Similarity 0.5763 NPC133050
Remote Similarity 0.5762 NPC472247
Remote Similarity 0.5758 NPC269457
Remote Similarity 0.5753 NPC147192
Remote Similarity 0.5746 NPC318327
Remote Similarity 0.5745 NPC472593
Remote Similarity 0.5736 NPC171843
Remote Similarity 0.5736 NPC118343
Remote Similarity 0.5736 NPC203925
Remote Similarity 0.5736 NPC146351
Remote Similarity 0.5736 NPC228435
Remote Similarity 0.5735 NPC234376
Remote Similarity 0.5735 NPC66208
Remote Similarity 0.5734 NPC322332
Remote Similarity 0.5734 NPC177291
Remote Similarity 0.5734 NPC194416
Remote Similarity 0.5726 NPC84288
Remote Similarity 0.5726 NPC166487
Remote Similarity 0.5725 NPC81808
Remote Similarity 0.5725 NPC221275
Remote Similarity 0.5725 NPC89886
Remote Similarity 0.5725 NPC186933
Remote Similarity 0.5725 NPC474365
Remote Similarity 0.5725 NPC234305
Remote Similarity 0.5725 NPC301943
Remote Similarity 0.5724 NPC303217
Remote Similarity 0.5724 NPC288945
Remote Similarity 0.5714 NPC329319
Remote Similarity 0.5714 NPC103326
Remote Similarity 0.5714 NPC87299
Remote Similarity 0.5714 NPC323103
Remote Similarity 0.5714 NPC261181
Remote Similarity 0.5714 NPC1065
Remote Similarity 0.5714 NPC99394
Remote Similarity 0.5714 NPC300455
Remote Similarity 0.5704 NPC174099
Remote Similarity 0.5703 NPC289201
Remote Similarity 0.5702 NPC58616
Remote Similarity 0.5693 NPC265002
Remote Similarity 0.5692 NPC253746
Remote Similarity 0.5692 NPC158623

Drug Structure

External Identifiers

TTD   DIB014186
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11414137
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  254.01
ALogP  0.4472
MLogP  2.12
XLogP  2.19
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  103.01
RO5 Violation  0