Drug Information

Drug ID:  NPD1576
Drug Name:  
Molecular Formula:  C15H13NO3S2
Canonical SMILES:  C/C(=Cc1ccccc1)/C=C/1SC(=S)N(C1=O)CC(=O)O
Standard InCHI:  InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
Standard InCHIKey:  CHNUOJQWGUIOLD-NFZZJPOKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1576

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 0.7524 NPC474974
Intermediate Similarity 0.7451 NPC53492
Intermediate Similarity 0.7429 NPC473661
Intermediate Similarity 0.7391 NPC475013
Intermediate Similarity 0.7265 NPC476048
Intermediate Similarity 0.7168 NPC143516
Intermediate Similarity 0.7115 NPC17497
Intermediate Similarity 0.7115 NPC305602
Intermediate Similarity 0.7105 NPC130898
Intermediate Similarity 0.7105 NPC474973
Intermediate Similarity 0.7105 NPC474804
Remote Similarity 0.6983 NPC473676
Remote Similarity 0.6931 NPC475289
Remote Similarity 0.6931 NPC475573
Remote Similarity 0.6893 NPC474088
Remote Similarity 0.6818 NPC256452
Remote Similarity 0.681 NPC471447
Remote Similarity 0.6727 NPC71140
Remote Similarity 0.672 NPC302169
Remote Similarity 0.6667 NPC239357
Remote Similarity 0.6642 NPC468984
Remote Similarity 0.6609 NPC329375
Remote Similarity 0.66 NPC32203
Remote Similarity 0.66 NPC206800
Remote Similarity 0.6574 NPC325441
Remote Similarity 0.6569 NPC50192
Remote Similarity 0.6491 NPC322598
Remote Similarity 0.6471 NPC55529
Remote Similarity 0.6455 NPC258627
Remote Similarity 0.6404 NPC472258
Remote Similarity 0.6391 NPC300315
Remote Similarity 0.6311 NPC3672
Remote Similarity 0.6311 NPC287790
Remote Similarity 0.6303 NPC67043
Remote Similarity 0.6303 NPC476198
Remote Similarity 0.63 NPC155429
Remote Similarity 0.6288 NPC322433
Remote Similarity 0.627 NPC285926
Remote Similarity 0.627 NPC14672
Remote Similarity 0.627 NPC315276
Remote Similarity 0.626 NPC181390
Remote Similarity 0.626 NPC22746
Remote Similarity 0.625 NPC13470
Remote Similarity 0.6207 NPC120203
Remote Similarity 0.6202 NPC476990
Remote Similarity 0.6202 NPC200964
Remote Similarity 0.6197 NPC322878
Remote Similarity 0.6197 NPC471680
Remote Similarity 0.619 NPC167577
Remote Similarity 0.619 NPC78517
Remote Similarity 0.6187 NPC89489
Remote Similarity 0.6174 NPC3371
Remote Similarity 0.6167 NPC473418
Remote Similarity 0.6162 NPC311343
Remote Similarity 0.6154 NPC12730
Remote Similarity 0.6154 NPC202521
Remote Similarity 0.6129 NPC269340
Remote Similarity 0.6116 NPC45033
Remote Similarity 0.6107 NPC252878
Remote Similarity 0.6102 NPC11466
Remote Similarity 0.61 NPC98880
Remote Similarity 0.6095 NPC176228
Remote Similarity 0.609 NPC171372
Remote Similarity 0.6077 NPC27833
Remote Similarity 0.6075 NPC303245
Remote Similarity 0.6075 NPC89950
Remote Similarity 0.6075 NPC231986
Remote Similarity 0.6074 NPC213969
Remote Similarity 0.6074 NPC165726
Remote Similarity 0.6061 NPC6975
Remote Similarity 0.6061 NPC46427
Remote Similarity 0.6055 NPC44546
Remote Similarity 0.605 NPC318154
Remote Similarity 0.604 NPC95289
Remote Similarity 0.6032 NPC35850
Remote Similarity 0.6032 NPC276949
Remote Similarity 0.6018 NPC185501
Remote Similarity 0.6016 NPC470544
Remote Similarity 0.6 NPC3210
Remote Similarity 0.6 NPC83790
Remote Similarity 0.6 NPC128237
Remote Similarity 0.5984 NPC33742
Remote Similarity 0.5984 NPC246904
Remote Similarity 0.5983 NPC122493
Remote Similarity 0.5983 NPC324569
Remote Similarity 0.5983 NPC293628
Remote Similarity 0.5983 NPC10781
Remote Similarity 0.598 NPC326200
Remote Similarity 0.5969 NPC470545
Remote Similarity 0.5962 NPC98976
Remote Similarity 0.5957 NPC98424
Remote Similarity 0.5957 NPC476133
Remote Similarity 0.5957 NPC92784
Remote Similarity 0.5957 NPC178662
Remote Similarity 0.5957 NPC470884
Remote Similarity 0.5956 NPC473322
Remote Similarity 0.5944 NPC470301
Remote Similarity 0.5941 NPC235059
Remote Similarity 0.5941 NPC16190
Remote Similarity 0.5941 NPC169222
Remote Similarity 0.594 NPC175726
Remote Similarity 0.594 NPC474082
Remote Similarity 0.5926 NPC71795
Remote Similarity 0.5923 NPC470546
Remote Similarity 0.5923 NPC220698
Remote Similarity 0.5922 NPC244738
Remote Similarity 0.5909 NPC71684
Remote Similarity 0.5905 NPC175393
Remote Similarity 0.5905 NPC271642
Remote Similarity 0.5887 NPC471264
Remote Similarity 0.5887 NPC471265
Remote Similarity 0.5877 NPC26224
Remote Similarity 0.5874 NPC269398
Remote Similarity 0.5874 NPC263493
Remote Similarity 0.5872 NPC99240
Remote Similarity 0.5872 NPC14326
Remote Similarity 0.587 NPC130309
Remote Similarity 0.5868 NPC164859
Remote Similarity 0.5868 NPC202613
Remote Similarity 0.5865 NPC299134
Remote Similarity 0.5854 NPC327481
Remote Similarity 0.5833 NPC127343
Remote Similarity 0.5833 NPC161069
Remote Similarity 0.5827 NPC32858
Remote Similarity 0.5827 NPC194857
Remote Similarity 0.582 NPC469974
Remote Similarity 0.5818 NPC127491
Remote Similarity 0.5818 NPC324835
Remote Similarity 0.5818 NPC208183
Remote Similarity 0.5818 NPC308619
Remote Similarity 0.5818 NPC243289
Remote Similarity 0.5809 NPC136453
Remote Similarity 0.5804 NPC238412
Remote Similarity 0.5797 NPC200589
Remote Similarity 0.5793 NPC52748
Remote Similarity 0.5793 NPC314388
Remote Similarity 0.5793 NPC315283
Remote Similarity 0.5778 NPC222466
Remote Similarity 0.5775 NPC43755
Remote Similarity 0.5772 NPC167336
Remote Similarity 0.5766 NPC89923
Remote Similarity 0.5766 NPC71933
Remote Similarity 0.5766 NPC239990
Remote Similarity 0.5766 NPC105114
Remote Similarity 0.5766 NPC152850
Remote Similarity 0.5766 NPC267704
Remote Similarity 0.5755 NPC255447
Remote Similarity 0.5753 NPC477217
Remote Similarity 0.5753 NPC316008
Remote Similarity 0.5753 NPC313867
Remote Similarity 0.5753 NPC201244
Remote Similarity 0.5753 NPC315266
Remote Similarity 0.5753 NPC5620
Remote Similarity 0.5753 NPC209509
Remote Similarity 0.5752 NPC473031
Remote Similarity 0.5746 NPC26285
Remote Similarity 0.5743 NPC105717
Remote Similarity 0.5743 NPC52330
Remote Similarity 0.5741 NPC300205
Remote Similarity 0.5741 NPC170484
Remote Similarity 0.5735 NPC101719
Remote Similarity 0.5735 NPC474847
Remote Similarity 0.5734 NPC122553
Remote Similarity 0.5734 NPC77992
Remote Similarity 0.5726 NPC246757
Remote Similarity 0.5726 NPC291070
Remote Similarity 0.5724 NPC469903
Remote Similarity 0.5714 NPC133135
Remote Similarity 0.5714 NPC246079
Remote Similarity 0.5714 NPC53299
Remote Similarity 0.5714 NPC251579
Remote Similarity 0.5714 NPC314358
Remote Similarity 0.5714 NPC262077
Remote Similarity 0.5705 NPC283783
Remote Similarity 0.5701 NPC179726
Remote Similarity 0.5701 NPC329318
Remote Similarity 0.5692 NPC235421
Remote Similarity 0.569 NPC245259
Remote Similarity 0.569 NPC475023
Remote Similarity 0.569 NPC472319
Remote Similarity 0.569 NPC475059
Remote Similarity 0.5688 NPC121800
Remote Similarity 0.5688 NPC164086
Remote Similarity 0.5685 NPC476978
Remote Similarity 0.5683 NPC187231
Remote Similarity 0.5683 NPC179224
Remote Similarity 0.5676 NPC138775
Remote Similarity 0.5676 NPC44830
Remote Similarity 0.5676 NPC135121
Remote Similarity 0.5676 NPC225648
Remote Similarity 0.5676 NPC329761
Remote Similarity 0.5676 NPC285773
Remote Similarity 0.5676 NPC311658
Remote Similarity 0.5676 NPC145113
Remote Similarity 0.5676 NPC104070
Remote Similarity 0.5674 NPC287401
Remote Similarity 0.5664 NPC109580
Remote Similarity 0.5664 NPC127741
Remote Similarity 0.5664 NPC68865
Remote Similarity 0.566 NPC315388

Drug Structure

External Identifiers

TTD   DAP001376
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1549120
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  319.03
ALogP  1.7434
MLogP  2.45
XLogP  4.116
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  115
RO5 Violation  0