Drug Information

Drug ID:  NPD486
Drug Name:  
Molecular Formula:  C11H12N2O3S
Canonical SMILES:  O=c1c(cn(c2c1cccc2)C)NS(=O)(=O)C
Standard InCHI:  InChI=1S/C11H12N2O3S/c1-13-7-9(12-17(2,15)16)11(14)8-5-3-4-6-10(8)13/h3-7,12H,1-2H3
Standard InCHIKey:  LSIYNVMXGMDGMG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD486

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
High Similarity 0.864 NPC291962
High Similarity 0.864 NPC177684
High Similarity 0.8571 NPC161956
High Similarity 0.8571 NPC258531
High Similarity 0.8571 NPC112373
High Similarity 0.8504 NPC257490
Intermediate Similarity 0.8425 NPC279385
Intermediate Similarity 0.8425 NPC179605
Intermediate Similarity 0.8359 NPC103292
Intermediate Similarity 0.8154 NPC39818
Intermediate Similarity 0.7967 NPC172170
Intermediate Similarity 0.7943 NPC471164
Intermediate Similarity 0.7926 NPC209389
Intermediate Similarity 0.7902 NPC136002
Intermediate Similarity 0.7879 NPC268534
Intermediate Similarity 0.7868 NPC194562
Intermediate Similarity 0.782 NPC254698
Intermediate Similarity 0.7817 NPC471574
Intermediate Similarity 0.7786 NPC226143
Intermediate Similarity 0.7589 NPC300299
Intermediate Similarity 0.7534 NPC470822
Intermediate Similarity 0.7518 NPC162417
Intermediate Similarity 0.7518 NPC316104
Intermediate Similarity 0.75 NPC192533
Intermediate Similarity 0.75 NPC207554
Intermediate Similarity 0.7482 NPC472245
Intermediate Similarity 0.7466 NPC478040
Intermediate Similarity 0.7462 NPC57051
Intermediate Similarity 0.7357 NPC187231
Intermediate Similarity 0.7338 NPC58827
Intermediate Similarity 0.7338 NPC72473
Intermediate Similarity 0.7338 NPC307437
Intermediate Similarity 0.7329 NPC2823
Intermediate Similarity 0.7319 NPC470343
Intermediate Similarity 0.7319 NPC472244
Intermediate Similarity 0.7286 NPC150863
Intermediate Similarity 0.7273 NPC253476
Intermediate Similarity 0.7254 NPC207428
Intermediate Similarity 0.7234 NPC314431
Intermediate Similarity 0.7234 NPC477432
Intermediate Similarity 0.7234 NPC280807
Intermediate Similarity 0.7222 NPC173295
Intermediate Similarity 0.7181 NPC130797
Intermediate Similarity 0.7171 NPC144691
Intermediate Similarity 0.7143 NPC295021
Intermediate Similarity 0.7095 NPC43477
Intermediate Similarity 0.7078 NPC117032
Intermediate Similarity 0.7075 NPC83214
Intermediate Similarity 0.7063 NPC316746
Intermediate Similarity 0.7027 NPC472243
Intermediate Similarity 0.7014 NPC40364
Remote Similarity 0.6993 NPC237649
Remote Similarity 0.6993 NPC300596
Remote Similarity 0.6901 NPC322433
Remote Similarity 0.6871 NPC472118
Remote Similarity 0.6867 NPC301760
Remote Similarity 0.6867 NPC316202
Remote Similarity 0.6863 NPC324445
Remote Similarity 0.6832 NPC113056
Remote Similarity 0.6832 NPC138293
Remote Similarity 0.6829 NPC318183
Remote Similarity 0.6821 NPC472241
Remote Similarity 0.6813 NPC27904
Remote Similarity 0.6813 NPC93653
Remote Similarity 0.68 NPC130251
Remote Similarity 0.6779 NPC122553
Remote Similarity 0.6776 NPC314287
Remote Similarity 0.6761 NPC226794
Remote Similarity 0.6753 NPC478039
Remote Similarity 0.675 NPC154478
Remote Similarity 0.6747 NPC469529
Remote Similarity 0.6732 NPC314186
Remote Similarity 0.6731 NPC13526
Remote Similarity 0.673 NPC84317
Remote Similarity 0.6727 NPC292265
Remote Similarity 0.672 NPC246757
Remote Similarity 0.672 NPC291070
Remote Similarity 0.6712 NPC314098
Remote Similarity 0.669 NPC122235
Remote Similarity 0.6689 NPC315051
Remote Similarity 0.6688 NPC472242
Remote Similarity 0.6687 NPC299582
Remote Similarity 0.6667 NPC293458
Remote Similarity 0.6667 NPC471943
Remote Similarity 0.6667 NPC53044
Remote Similarity 0.6646 NPC70406
Remote Similarity 0.6641 NPC38262
Remote Similarity 0.6623 NPC469560
Remote Similarity 0.6604 NPC251391
Remote Similarity 0.6596 NPC130931
Remote Similarity 0.6591 NPC167336
Remote Similarity 0.6582 NPC313889
Remote Similarity 0.6569 NPC187036
Remote Similarity 0.6561 NPC105811
Remote Similarity 0.6558 NPC308197
Remote Similarity 0.6552 NPC250476
Remote Similarity 0.6544 NPC181390
Remote Similarity 0.6538 NPC467188
Remote Similarity 0.6536 NPC470301
Remote Similarity 0.6529 NPC475094
Remote Similarity 0.6524 NPC204867
Remote Similarity 0.6509 NPC471743
Remote Similarity 0.65 NPC313449
Remote Similarity 0.65 NPC31651
Remote Similarity 0.6491 NPC73994
Remote Similarity 0.6486 NPC231382
Remote Similarity 0.6485 NPC471130
Remote Similarity 0.6485 NPC115232
Remote Similarity 0.6481 NPC123241
Remote Similarity 0.6471 NPC284775
Remote Similarity 0.6463 NPC88970
Remote Similarity 0.6462 NPC75496
Remote Similarity 0.6456 NPC242000
Remote Similarity 0.6452 NPC469537
Remote Similarity 0.6446 NPC214960
Remote Similarity 0.6446 NPC279527
Remote Similarity 0.6433 NPC259678
Remote Similarity 0.6424 NPC189116
Remote Similarity 0.6423 NPC275410
Remote Similarity 0.6416 NPC470317
Remote Similarity 0.6415 NPC473329
Remote Similarity 0.6415 NPC123906
Remote Similarity 0.6407 NPC70949
Remote Similarity 0.6406 NPC256452
Remote Similarity 0.6398 NPC281094
Remote Similarity 0.6382 NPC471123
Remote Similarity 0.6375 NPC314223
Remote Similarity 0.6374 NPC83774
Remote Similarity 0.6364 NPC291610
Remote Similarity 0.6364 NPC242116
Remote Similarity 0.6364 NPC469741
Remote Similarity 0.6358 NPC209362
Remote Similarity 0.6358 NPC191415
Remote Similarity 0.6353 NPC475594
Remote Similarity 0.6352 NPC100726
Remote Similarity 0.6347 NPC114637
Remote Similarity 0.634 NPC287358
Remote Similarity 0.6331 NPC355
Remote Similarity 0.6325 NPC265100
Remote Similarity 0.6316 NPC475607
Remote Similarity 0.6316 NPC151635
Remote Similarity 0.631 NPC224970
Remote Similarity 0.631 NPC223595
Remote Similarity 0.631 NPC167724
Remote Similarity 0.6301 NPC85613
Remote Similarity 0.6301 NPC475685
Remote Similarity 0.6301 NPC61011
Remote Similarity 0.6301 NPC5167
Remote Similarity 0.6299 NPC181527
Remote Similarity 0.6299 NPC319645
Remote Similarity 0.6298 NPC472293
Remote Similarity 0.6286 NPC477003
Remote Similarity 0.628 NPC61013
Remote Similarity 0.6279 NPC474081
Remote Similarity 0.6265 NPC472117
Remote Similarity 0.6265 NPC214106
Remote Similarity 0.6259 NPC474926
Remote Similarity 0.6258 NPC229055
Remote Similarity 0.6257 NPC470548
Remote Similarity 0.625 NPC133003
Remote Similarity 0.625 NPC55529
Remote Similarity 0.6242 NPC36495
Remote Similarity 0.6242 NPC193410
Remote Similarity 0.6241 NPC288232
Remote Similarity 0.6235 NPC217021
Remote Similarity 0.6235 NPC285381
Remote Similarity 0.6235 NPC470679
Remote Similarity 0.6235 NPC122106
Remote Similarity 0.6226 NPC470579
Remote Similarity 0.6222 NPC472292
Remote Similarity 0.6222 NPC476198
Remote Similarity 0.622 NPC74357
Remote Similarity 0.6214 NPC296163
Remote Similarity 0.6214 NPC314141
Remote Similarity 0.6211 NPC241392
Remote Similarity 0.6205 NPC472102
Remote Similarity 0.6205 NPC248117
Remote Similarity 0.6205 NPC470680
Remote Similarity 0.6205 NPC309531
Remote Similarity 0.6205 NPC100104
Remote Similarity 0.6202 NPC71140
Remote Similarity 0.6201 NPC313293
Remote Similarity 0.6201 NPC324091
Remote Similarity 0.62 NPC179224
Remote Similarity 0.6199 NPC252572
Remote Similarity 0.6196 NPC472296
Remote Similarity 0.6196 NPC472297
Remote Similarity 0.6193 NPC21429
Remote Similarity 0.6193 NPC46895
Remote Similarity 0.619 NPC42372
Remote Similarity 0.6184 NPC130655
Remote Similarity 0.6182 NPC113946
Remote Similarity 0.6182 NPC213914
Remote Similarity 0.6178 NPC238499
Remote Similarity 0.6173 NPC154602
Remote Similarity 0.6173 NPC243756
Remote Similarity 0.617 NPC113099
Remote Similarity 0.6168 NPC253667
Remote Similarity 0.6168 NPC476231
Remote Similarity 0.6168 NPC35510

Drug Structure

External Identifiers

TTD   DIB008040
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   195841
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  252.06
ALogP  -1.4825
MLogP  2.01
XLogP  2.726
HDA  5
HBD  1
Rotatable Bonds  4
TPSA  74.86
RO5 Violation  0