Drug Information

Drug ID:  NPD1280
Drug Name:  
Molecular Formula:  C14H14O2S
Canonical SMILES:  CC(c1ccc(cc1)c1sccc1C)C(=O)O
Standard InCHI:  InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)
Standard InCHIKey:  DTOPKPBTCXKNFF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1280

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 0.783 NPC274455
Intermediate Similarity 0.783 NPC86670
Intermediate Similarity 0.783 NPC70940
Intermediate Similarity 0.7714 NPC322387
Intermediate Similarity 0.7333 NPC285773
Intermediate Similarity 0.7321 NPC261947
Intermediate Similarity 0.7315 NPC329064
Intermediate Similarity 0.7232 NPC172925
Intermediate Similarity 0.7155 NPC304873
Intermediate Similarity 0.7119 NPC105899
Intermediate Similarity 0.7048 NPC127343
Intermediate Similarity 0.7009 NPC288903
Intermediate Similarity 0.7009 NPC44830
Remote Similarity 0.6983 NPC217621
Remote Similarity 0.6949 NPC329556
Remote Similarity 0.6923 NPC473325
Remote Similarity 0.6917 NPC37914
Remote Similarity 0.6911 NPC66208
Remote Similarity 0.6881 NPC95965
Remote Similarity 0.6881 NPC294134
Remote Similarity 0.6864 NPC25458
Remote Similarity 0.686 NPC249811
Remote Similarity 0.6818 NPC475082
Remote Similarity 0.6818 NPC148231
Remote Similarity 0.681 NPC253423
Remote Similarity 0.6803 NPC318327
Remote Similarity 0.678 NPC133809
Remote Similarity 0.678 NPC128248
Remote Similarity 0.678 NPC225079
Remote Similarity 0.678 NPC136810
Remote Similarity 0.678 NPC264728
Remote Similarity 0.6777 NPC94751
Remote Similarity 0.6777 NPC142326
Remote Similarity 0.6752 NPC229242
Remote Similarity 0.6746 NPC32356
Remote Similarity 0.6726 NPC84288
Remote Similarity 0.6724 NPC175376
Remote Similarity 0.6667 NPC86987
Remote Similarity 0.6667 NPC317645
Remote Similarity 0.6667 NPC110704
Remote Similarity 0.6667 NPC255676
Remote Similarity 0.6637 NPC9822
Remote Similarity 0.6612 NPC329282
Remote Similarity 0.661 NPC120393
Remote Similarity 0.6583 NPC474820
Remote Similarity 0.6583 NPC475978
Remote Similarity 0.6581 NPC469893
Remote Similarity 0.6581 NPC61944
Remote Similarity 0.6579 NPC185501
Remote Similarity 0.6577 NPC85059
Remote Similarity 0.656 NPC95126
Remote Similarity 0.656 NPC475002
Remote Similarity 0.6545 NPC270507
Remote Similarity 0.6538 NPC328694
Remote Similarity 0.6535 NPC471721
Remote Similarity 0.6525 NPC469891
Remote Similarity 0.6525 NPC477767
Remote Similarity 0.6525 NPC469892
Remote Similarity 0.6525 NPC469890
Remote Similarity 0.6525 NPC226041
Remote Similarity 0.6516 NPC145990
Remote Similarity 0.6504 NPC244933
Remote Similarity 0.6504 NPC185763
Remote Similarity 0.6504 NPC85560
Remote Similarity 0.6504 NPC83409
Remote Similarity 0.65 NPC94487
Remote Similarity 0.6486 NPC267704
Remote Similarity 0.6484 NPC476357
Remote Similarity 0.6484 NPC186933
Remote Similarity 0.6475 NPC19136
Remote Similarity 0.6471 NPC160548
Remote Similarity 0.6471 NPC210529
Remote Similarity 0.6471 NPC175852
Remote Similarity 0.6455 NPC323103
Remote Similarity 0.6455 NPC103387
Remote Similarity 0.6446 NPC284477
Remote Similarity 0.6446 NPC173019
Remote Similarity 0.6435 NPC62765
Remote Similarity 0.6423 NPC471186
Remote Similarity 0.6423 NPC172483
Remote Similarity 0.6422 NPC121800
Remote Similarity 0.6417 NPC221825
Remote Similarity 0.6417 NPC7435
Remote Similarity 0.6393 NPC274443
Remote Similarity 0.6393 NPC247976
Remote Similarity 0.6393 NPC160382
Remote Similarity 0.6389 NPC224544
Remote Similarity 0.6389 NPC103488
Remote Similarity 0.6387 NPC270654
Remote Similarity 0.6364 NPC282895
Remote Similarity 0.6364 NPC469481
Remote Similarity 0.6364 NPC52472
Remote Similarity 0.6357 NPC221275
Remote Similarity 0.6333 NPC271475
Remote Similarity 0.633 NPC170484
Remote Similarity 0.6328 NPC93287
Remote Similarity 0.6325 NPC323164
Remote Similarity 0.632 NPC156648
Remote Similarity 0.632 NPC112903
Remote Similarity 0.6311 NPC244427
Remote Similarity 0.6311 NPC24122
Remote Similarity 0.6311 NPC222390
Remote Similarity 0.6299 NPC474057
Remote Similarity 0.629 NPC321670
Remote Similarity 0.629 NPC472919
Remote Similarity 0.629 NPC134120
Remote Similarity 0.6286 NPC155429
Remote Similarity 0.6281 NPC228435
Remote Similarity 0.6281 NPC203925
Remote Similarity 0.6281 NPC476042
Remote Similarity 0.6281 NPC245561
Remote Similarity 0.6279 NPC109241
Remote Similarity 0.6273 NPC157055
Remote Similarity 0.6273 NPC17408
Remote Similarity 0.6273 NPC285716
Remote Similarity 0.6271 NPC261181
Remote Similarity 0.6271 NPC34243
Remote Similarity 0.627 NPC83628
Remote Similarity 0.627 NPC281604
Remote Similarity 0.627 NPC85493
Remote Similarity 0.627 NPC265407
Remote Similarity 0.6262 NPC189371
Remote Similarity 0.626 NPC13426
Remote Similarity 0.626 NPC158157
Remote Similarity 0.626 NPC212891
Remote Similarity 0.625 NPC318067
Remote Similarity 0.625 NPC307163
Remote Similarity 0.625 NPC292834
Remote Similarity 0.625 NPC186128
Remote Similarity 0.625 NPC474934
Remote Similarity 0.6241 NPC472708
Remote Similarity 0.6241 NPC472593
Remote Similarity 0.624 NPC100767
Remote Similarity 0.624 NPC30594
Remote Similarity 0.624 NPC37622
Remote Similarity 0.6239 NPC187725
Remote Similarity 0.6239 NPC141607
Remote Similarity 0.623 NPC70624
Remote Similarity 0.6228 NPC474211
Remote Similarity 0.6228 NPC93843
Remote Similarity 0.6228 NPC318107
Remote Similarity 0.622 NPC190955
Remote Similarity 0.6218 NPC130398
Remote Similarity 0.6212 NPC76308
Remote Similarity 0.6212 NPC325295
Remote Similarity 0.6212 NPC160199
Remote Similarity 0.6212 NPC45794
Remote Similarity 0.621 NPC472221
Remote Similarity 0.621 NPC472222
Remote Similarity 0.621 NPC472170
Remote Similarity 0.6207 NPC2751
Remote Similarity 0.6204 NPC111088
Remote Similarity 0.6202 NPC17693
Remote Similarity 0.6198 NPC225060
Remote Similarity 0.6195 NPC168855
Remote Similarity 0.6183 NPC9274
Remote Similarity 0.6179 NPC472171
Remote Similarity 0.6179 NPC45613
Remote Similarity 0.6179 NPC320891
Remote Similarity 0.6179 NPC188895
Remote Similarity 0.6179 NPC474112
Remote Similarity 0.6172 NPC260818
Remote Similarity 0.6165 NPC318173
Remote Similarity 0.6161 NPC230068
Remote Similarity 0.616 NPC13495
Remote Similarity 0.6159 NPC100402
Remote Similarity 0.6159 NPC9180
Remote Similarity 0.6154 NPC153053
Remote Similarity 0.6148 NPC12730
Remote Similarity 0.6148 NPC280869
Remote Similarity 0.6148 NPC146351
Remote Similarity 0.6147 NPC298023
Remote Similarity 0.614 NPC252067
Remote Similarity 0.614 NPC474354
Remote Similarity 0.6129 NPC89886
Remote Similarity 0.6129 NPC472172
Remote Similarity 0.6124 NPC321852
Remote Similarity 0.6124 NPC471189
Remote Similarity 0.6124 NPC471188
Remote Similarity 0.6121 NPC477693
Remote Similarity 0.6121 NPC477704
Remote Similarity 0.6116 NPC10781
Remote Similarity 0.6116 NPC293628
Remote Similarity 0.6116 NPC156021
Remote Similarity 0.6116 NPC289201
Remote Similarity 0.6116 NPC276775
Remote Similarity 0.6116 NPC324569
Remote Similarity 0.6116 NPC249912
Remote Similarity 0.6116 NPC122493
Remote Similarity 0.6116 NPC92754
Remote Similarity 0.6111 NPC317592
Remote Similarity 0.6111 NPC475086
Remote Similarity 0.6107 NPC274839
Remote Similarity 0.6107 NPC93181
Remote Similarity 0.6103 NPC213126
Remote Similarity 0.6103 NPC25168
Remote Similarity 0.6103 NPC84281
Remote Similarity 0.6103 NPC167323
Remote Similarity 0.6103 NPC269923
Remote Similarity 0.6103 NPC317474

Drug Structure

External Identifiers

TTD   DIB008426
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12769847
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.07
ALogP  1.2876
MLogP  2.67
XLogP  4.139
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  65.54
RO5 Violation  0