Drug Information

Drug ID:  NPD1279
Drug Name:  
Molecular Formula:  C14H14O2S
Canonical SMILES:  COC(=O)C(c1ccc(cc1)c1cscc1)C
Standard InCHI:  InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3
Standard InCHIKey:  WINXAKJYORVNHU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1279

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 0.7407 NPC86670
Intermediate Similarity 0.7407 NPC70940
Intermediate Similarity 0.7407 NPC274455
Intermediate Similarity 0.7404 NPC288903
Intermediate Similarity 0.729 NPC322387
Intermediate Similarity 0.7281 NPC473325
Intermediate Similarity 0.7264 NPC294134
Intermediate Similarity 0.7073 NPC32356
Intermediate Similarity 0.7 NPC9822
Remote Similarity 0.6937 NPC185501
Remote Similarity 0.6937 NPC84288
Remote Similarity 0.693 NPC261947
Remote Similarity 0.6916 NPC270507
Remote Similarity 0.6916 NPC285773
Remote Similarity 0.6909 NPC329064
Remote Similarity 0.6881 NPC148231
Remote Similarity 0.687 NPC226041
Remote Similarity 0.6842 NPC172925
Remote Similarity 0.6822 NPC323103
Remote Similarity 0.6822 NPC103387
Remote Similarity 0.6792 NPC121800
Remote Similarity 0.6783 NPC175376
Remote Similarity 0.678 NPC304873
Remote Similarity 0.6752 NPC7435
Remote Similarity 0.6752 NPC221825
Remote Similarity 0.675 NPC105899
Remote Similarity 0.6724 NPC270654
Remote Similarity 0.6698 NPC170484
Remote Similarity 0.6636 NPC127343
Remote Similarity 0.661 NPC476042
Remote Similarity 0.661 NPC217621
Remote Similarity 0.661 NPC203925
Remote Similarity 0.6606 NPC44830
Remote Similarity 0.6585 NPC265407
Remote Similarity 0.6585 NPC83628
Remote Similarity 0.6583 NPC329556
Remote Similarity 0.656 NPC66208
Remote Similarity 0.6557 NPC94751
Remote Similarity 0.6557 NPC142326
Remote Similarity 0.6557 NPC37914
Remote Similarity 0.6555 NPC70624
Remote Similarity 0.6552 NPC130398
Remote Similarity 0.6525 NPC225060
Remote Similarity 0.6504 NPC249811
Remote Similarity 0.65 NPC25458
Remote Similarity 0.65 NPC188895
Remote Similarity 0.65 NPC24122
Remote Similarity 0.65 NPC474112
Remote Similarity 0.65 NPC472171
Remote Similarity 0.6493 NPC475082
Remote Similarity 0.6486 NPC95965
Remote Similarity 0.6481 NPC157055
Remote Similarity 0.6471 NPC146351
Remote Similarity 0.6452 NPC318327
Remote Similarity 0.6452 NPC145990
Remote Similarity 0.6449 NPC103488
Remote Similarity 0.6446 NPC472172
Remote Similarity 0.6446 NPC89886
Remote Similarity 0.6441 NPC276775
Remote Similarity 0.6441 NPC92754
Remote Similarity 0.6441 NPC249912
Remote Similarity 0.6441 NPC253423
Remote Similarity 0.6435 NPC317645
Remote Similarity 0.6423 NPC37622
Remote Similarity 0.6423 NPC475086
Remote Similarity 0.6423 NPC30594
Remote Similarity 0.6417 NPC128248
Remote Similarity 0.6417 NPC42211
Remote Similarity 0.6417 NPC136810
Remote Similarity 0.6417 NPC264728
Remote Similarity 0.6417 NPC225079
Remote Similarity 0.6417 NPC133809
Remote Similarity 0.6404 NPC220893
Remote Similarity 0.6404 NPC231591
Remote Similarity 0.6393 NPC19136
Remote Similarity 0.6393 NPC31786
Remote Similarity 0.6387 NPC229242
Remote Similarity 0.6387 NPC78701
Remote Similarity 0.6387 NPC35448
Remote Similarity 0.6378 NPC128368
Remote Similarity 0.6372 NPC89377
Remote Similarity 0.6364 NPC45613
Remote Similarity 0.6364 NPC230068
Remote Similarity 0.6355 NPC298023
Remote Similarity 0.6339 NPC475710
Remote Similarity 0.6339 NPC252067
Remote Similarity 0.6333 NPC118343
Remote Similarity 0.633 NPC17408
Remote Similarity 0.633 NPC285716
Remote Similarity 0.6328 NPC307651
Remote Similarity 0.6325 NPC261181
Remote Similarity 0.632 NPC281604
Remote Similarity 0.6311 NPC160382
Remote Similarity 0.6311 NPC255676
Remote Similarity 0.6306 NPC307163
Remote Similarity 0.6299 NPC79496
Remote Similarity 0.6299 NPC270699
Remote Similarity 0.6299 NPC280789
Remote Similarity 0.6299 NPC82899
Remote Similarity 0.6293 NPC110704
Remote Similarity 0.6293 NPC86987
Remote Similarity 0.6291 NPC85059
Remote Similarity 0.629 NPC185763
Remote Similarity 0.629 NPC119271
Remote Similarity 0.629 NPC83409
Remote Similarity 0.629 NPC329705
Remote Similarity 0.629 NPC474111
Remote Similarity 0.6283 NPC318107
Remote Similarity 0.6279 NPC221275
Remote Similarity 0.627 NPC190955
Remote Similarity 0.627 NPC158854
Remote Similarity 0.627 NPC196246
Remote Similarity 0.627 NPC214067
Remote Similarity 0.626 NPC269644
Remote Similarity 0.626 NPC329282
Remote Similarity 0.625 NPC175852
Remote Similarity 0.625 NPC145052
Remote Similarity 0.625 NPC120393
Remote Similarity 0.625 NPC210529
Remote Similarity 0.625 NPC160548
Remote Similarity 0.625 NPC469547
Remote Similarity 0.625 NPC470794
Remote Similarity 0.624 NPC203732
Remote Similarity 0.624 NPC56493
Remote Similarity 0.623 NPC173019
Remote Similarity 0.623 NPC474820
Remote Similarity 0.623 NPC475978
Remote Similarity 0.622 NPC95126
Remote Similarity 0.622 NPC210089
Remote Similarity 0.622 NPC1082
Remote Similarity 0.622 NPC305912
Remote Similarity 0.622 NPC475002
Remote Similarity 0.6218 NPC12695
Remote Similarity 0.6218 NPC61944
Remote Similarity 0.6218 NPC469893
Remote Similarity 0.6212 NPC328694
Remote Similarity 0.621 NPC209632
Remote Similarity 0.621 NPC471186
Remote Similarity 0.621 NPC472919
Remote Similarity 0.6202 NPC67377
Remote Similarity 0.6202 NPC109241
Remote Similarity 0.6202 NPC471721
Remote Similarity 0.6198 NPC325497
Remote Similarity 0.6195 NPC58616
Remote Similarity 0.619 NPC469636
Remote Similarity 0.619 NPC17417
Remote Similarity 0.619 NPC10251
Remote Similarity 0.619 NPC85493
Remote Similarity 0.6179 NPC474365
Remote Similarity 0.6179 NPC60679
Remote Similarity 0.6179 NPC301943
Remote Similarity 0.6176 NPC318067
Remote Similarity 0.6174 NPC304760
Remote Similarity 0.6167 NPC103048
Remote Similarity 0.6167 NPC469890
Remote Similarity 0.6167 NPC477767
Remote Similarity 0.6167 NPC469892
Remote Similarity 0.6167 NPC469891
Remote Similarity 0.6165 NPC137710
Remote Similarity 0.6161 NPC471895
Remote Similarity 0.6161 NPC197581
Remote Similarity 0.616 NPC1065
Remote Similarity 0.616 NPC244933
Remote Similarity 0.616 NPC85560
Remote Similarity 0.6154 NPC476357
Remote Similarity 0.6154 NPC186933
Remote Similarity 0.6154 NPC476484
Remote Similarity 0.6148 NPC94487
Remote Similarity 0.6148 NPC469481
Remote Similarity 0.6148 NPC112552
Remote Similarity 0.6147 NPC224544
Remote Similarity 0.6142 NPC93084
Remote Similarity 0.6142 NPC174099
Remote Similarity 0.6142 NPC251854
Remote Similarity 0.6142 NPC273837
Remote Similarity 0.6136 NPC325295
Remote Similarity 0.6136 NPC76308
Remote Similarity 0.6136 NPC45794
Remote Similarity 0.6136 NPC228318
Remote Similarity 0.6132 NPC285679
Remote Similarity 0.6131 NPC111088
Remote Similarity 0.6129 NPC114594
Remote Similarity 0.6126 NPC145053
Remote Similarity 0.6121 NPC173443
Remote Similarity 0.6119 NPC988
Remote Similarity 0.6119 NPC232958
Remote Similarity 0.6119 NPC243059
Remote Similarity 0.6119 NPC289432
Remote Similarity 0.6119 NPC280827
Remote Similarity 0.6116 NPC271475
Remote Similarity 0.6111 NPC156648
Remote Similarity 0.6111 NPC112903
Remote Similarity 0.6107 NPC149691
Remote Similarity 0.6106 NPC267704
Remote Similarity 0.6098 NPC284477
Remote Similarity 0.6094 NPC167504
Remote Similarity 0.6094 NPC474157
Remote Similarity 0.6094 NPC260818
Remote Similarity 0.6087 NPC9180
Remote Similarity 0.6087 NPC100402

Drug Structure

External Identifiers

TTD   DIB007188
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   130978
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.07
ALogP  0.8966
MLogP  2.67
XLogP  4.77
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  54.54
RO5 Violation  0