Drug Information

Drug ID:  NPD981
Drug Name:  TRC-4186
Molecular Formula:  C13H13N3O4S2
Canonical SMILES:  OC(=NNS(=O)(=O)C)c1ccc[n+](c1)CC(=O)c1cccs1
Standard InCHI:  InChI=1S/C13H13N3O4S2/c1-22(19,20)15-14-13(18)10-4-2-6-16(8-10)9-11(17)12-5-3-7-21-12/h2-8,15H,9H2,1H3/p+1
Standard InCHIKey:  SHRITMLAKAATEW-UHFFFAOYSA-O
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD981

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 0.7588 NPC143325
Intermediate Similarity 0.743 NPC312860
Intermediate Similarity 0.7288 NPC167400
Intermediate Similarity 0.7232 NPC230085
Intermediate Similarity 0.7232 NPC159630
Intermediate Similarity 0.7198 NPC263455
Intermediate Similarity 0.7126 NPC29702
Intermediate Similarity 0.7098 NPC317010
Intermediate Similarity 0.7073 NPC138562
Intermediate Similarity 0.7059 NPC212125
Remote Similarity 0.6989 NPC114310
Remote Similarity 0.6984 NPC41717
Remote Similarity 0.6963 NPC273532
Remote Similarity 0.6959 NPC306397
Remote Similarity 0.6957 NPC107287
Remote Similarity 0.6954 NPC295158
Remote Similarity 0.6943 NPC476419
Remote Similarity 0.6923 NPC112741
Remote Similarity 0.6904 NPC207851
Remote Similarity 0.6898 NPC113812
Remote Similarity 0.6845 NPC138018
Remote Similarity 0.6779 NPC57398
Remote Similarity 0.6776 NPC302159
Remote Similarity 0.6763 NPC165370
Remote Similarity 0.6748 NPC248782
Remote Similarity 0.6731 NPC98864
Remote Similarity 0.6714 NPC472259
Remote Similarity 0.6683 NPC93390
Remote Similarity 0.6649 NPC105811
Remote Similarity 0.6649 NPC209362
Remote Similarity 0.6635 NPC474767
Remote Similarity 0.6631 NPC472260
Remote Similarity 0.663 NPC467188
Remote Similarity 0.6618 NPC78767
Remote Similarity 0.6618 NPC473814
Remote Similarity 0.6598 NPC319456
Remote Similarity 0.6587 NPC474916
Remote Similarity 0.6576 NPC471323
Remote Similarity 0.6573 NPC322488
Remote Similarity 0.6552 NPC238242
Remote Similarity 0.652 NPC255909
Remote Similarity 0.6502 NPC118084
Remote Similarity 0.6492 NPC213914
Remote Similarity 0.6474 NPC33229
Remote Similarity 0.6473 NPC473821
Remote Similarity 0.6464 NPC328029
Remote Similarity 0.6462 NPC328318
Remote Similarity 0.6462 NPC328596
Remote Similarity 0.6462 NPC106757
Remote Similarity 0.6459 NPC272483
Remote Similarity 0.6455 NPC472285
Remote Similarity 0.6455 NPC70406
Remote Similarity 0.6453 NPC241025
Remote Similarity 0.645 NPC164340
Remote Similarity 0.6447 NPC249614
Remote Similarity 0.6429 NPC472288
Remote Similarity 0.6421 NPC251391
Remote Similarity 0.641 NPC471178
Remote Similarity 0.6408 NPC83111
Remote Similarity 0.6402 NPC473239
Remote Similarity 0.6402 NPC88115
Remote Similarity 0.6402 NPC473878
Remote Similarity 0.6398 NPC103361
Remote Similarity 0.639 NPC278434
Remote Similarity 0.6389 NPC330326
Remote Similarity 0.6387 NPC229055
Remote Similarity 0.6383 NPC100726
Remote Similarity 0.6381 NPC74153
Remote Similarity 0.6381 NPC329024
Remote Similarity 0.6377 NPC114974
Remote Similarity 0.6373 NPC80681
Remote Similarity 0.6372 NPC317373
Remote Similarity 0.6364 NPC135950
Remote Similarity 0.6364 NPC302647
Remote Similarity 0.6364 NPC146724
Remote Similarity 0.6359 NPC44354
Remote Similarity 0.6359 NPC103119
Remote Similarity 0.6354 NPC74357
Remote Similarity 0.6348 NPC471589
Remote Similarity 0.6346 NPC56170
Remote Similarity 0.6337 NPC249662
Remote Similarity 0.6337 NPC61011
Remote Similarity 0.6337 NPC73994
Remote Similarity 0.6326 NPC25442
Remote Similarity 0.6326 NPC327592
Remote Similarity 0.6326 NPC12944
Remote Similarity 0.6324 NPC46895
Remote Similarity 0.6321 NPC123395
Remote Similarity 0.6321 NPC81535
Remote Similarity 0.632 NPC475635
Remote Similarity 0.6316 NPC313889
Remote Similarity 0.6303 NPC106824
Remote Similarity 0.6294 NPC98187
Remote Similarity 0.6293 NPC311282
Remote Similarity 0.6292 NPC471313
Remote Similarity 0.6292 NPC471311
Remote Similarity 0.6286 NPC202812
Remote Similarity 0.6284 NPC472752
Remote Similarity 0.6283 NPC470679
Remote Similarity 0.6283 NPC217021
Remote Similarity 0.628 NPC75544
Remote Similarity 0.628 NPC209917
Remote Similarity 0.6279 NPC75498
Remote Similarity 0.6278 NPC315320
Remote Similarity 0.6276 NPC97367
Remote Similarity 0.6274 NPC324245
Remote Similarity 0.6274 NPC320748
Remote Similarity 0.6274 NPC472284
Remote Similarity 0.6274 NPC59033
Remote Similarity 0.6274 NPC317672
Remote Similarity 0.6267 NPC156044
Remote Similarity 0.6263 NPC123906
Remote Similarity 0.6256 NPC325705
Remote Similarity 0.6256 NPC471997
Remote Similarity 0.6256 NPC52831
Remote Similarity 0.625 NPC469489
Remote Similarity 0.625 NPC154339
Remote Similarity 0.625 NPC289086
Remote Similarity 0.625 NPC65408
Remote Similarity 0.6244 NPC284338
Remote Similarity 0.6244 NPC317752
Remote Similarity 0.6238 NPC157583
Remote Similarity 0.6238 NPC83774
Remote Similarity 0.6238 NPC267343
Remote Similarity 0.6233 NPC27041
Remote Similarity 0.6231 NPC91895
Remote Similarity 0.6227 NPC82370
Remote Similarity 0.6224 NPC124542
Remote Similarity 0.6224 NPC471177
Remote Similarity 0.6224 NPC59779
Remote Similarity 0.6221 NPC309498
Remote Similarity 0.6219 NPC139763
Remote Similarity 0.6216 NPC237740
Remote Similarity 0.6215 NPC79223
Remote Similarity 0.6214 NPC282103
Remote Similarity 0.6211 NPC229893
Remote Similarity 0.6204 NPC200836
Remote Similarity 0.6204 NPC53144
Remote Similarity 0.6202 NPC188104
Remote Similarity 0.62 NPC253810
Remote Similarity 0.6199 NPC318299
Remote Similarity 0.6197 NPC212213
Remote Similarity 0.6195 NPC159125
Remote Similarity 0.6193 NPC473057
Remote Similarity 0.6186 NPC32451
Remote Similarity 0.6186 NPC328559
Remote Similarity 0.6183 NPC85443
Remote Similarity 0.6181 NPC70949
Remote Similarity 0.618 NPC151489
Remote Similarity 0.6179 NPC109922
Remote Similarity 0.6179 NPC77061
Remote Similarity 0.6176 NPC24864
Remote Similarity 0.6173 NPC322644
Remote Similarity 0.6173 NPC131718
Remote Similarity 0.6167 NPC478141
Remote Similarity 0.6167 NPC313823
Remote Similarity 0.6164 NPC63041
Remote Similarity 0.6164 NPC475024
Remote Similarity 0.6161 NPC206343
Remote Similarity 0.6161 NPC477908
Remote Similarity 0.6158 NPC248454
Remote Similarity 0.6157 NPC211813
Remote Similarity 0.6157 NPC472069
Remote Similarity 0.6157 NPC472062
Remote Similarity 0.6157 NPC182507
Remote Similarity 0.6157 NPC472063
Remote Similarity 0.6154 NPC324611
Remote Similarity 0.6154 NPC36498
Remote Similarity 0.615 NPC90229
Remote Similarity 0.615 NPC54066
Remote Similarity 0.6147 NPC472287
Remote Similarity 0.6147 NPC472286
Remote Similarity 0.6146 NPC191415
Remote Similarity 0.6143 NPC138370
Remote Similarity 0.6141 NPC291517
Remote Similarity 0.6139 NPC469938
Remote Similarity 0.6139 NPC469529
Remote Similarity 0.6136 NPC472550
Remote Similarity 0.6136 NPC48042
Remote Similarity 0.6136 NPC61038
Remote Similarity 0.6136 NPC304179
Remote Similarity 0.6133 NPC71236
Remote Similarity 0.6131 NPC108469
Remote Similarity 0.6127 NPC248462
Remote Similarity 0.6126 NPC118940
Remote Similarity 0.6126 NPC476467
Remote Similarity 0.6126 NPC111732
Remote Similarity 0.6119 NPC183777
Remote Similarity 0.6111 NPC265100
Remote Similarity 0.6109 NPC309845
Remote Similarity 0.6106 NPC472555
Remote Similarity 0.6101 NPC314930
Remote Similarity 0.6101 NPC469563
Remote Similarity 0.6101 NPC214827
Remote Similarity 0.6099 NPC165837
Remote Similarity 0.6098 NPC271792
Remote Similarity 0.6095 NPC268966
Remote Similarity 0.6094 NPC477516
Remote Similarity 0.6091 NPC470680
Remote Similarity 0.6091 NPC100104

Drug Structure

External Identifiers

TTD   DIB009829
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  340.04
ALogP  -2.2347
MLogP  1.9
XLogP  2.498
HDA  6
HBD  2
Rotatable Bonds  8
TPSA  136.33
RO5 Violation  0