Drug Information

Drug ID:  NPD1897
Drug Name:  KB-2683
Molecular Formula:  C16H13NO2S
Canonical SMILES:  CC(=O)Oc1cccc2c1nc(s2)c1ccc(cc1)C
Standard InCHI:  InChI=1S/C16H13NO2S/c1-10-6-8-12(9-7-10)16-17-15-13(19-11(2)18)4-3-5-14(15)20-16/h3-9H,1-2H3
Standard InCHIKey:  RBCGOSAFAPGFGD-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1897

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 0.7677 NPC475190
Intermediate Similarity 0.7208 NPC249662
Intermediate Similarity 0.7129 NPC188104
Intermediate Similarity 0.7085 NPC474798
Intermediate Similarity 0.7083 NPC118511
Intermediate Similarity 0.7081 NPC470586
Remote Similarity 0.6995 NPC238242
Remote Similarity 0.695 NPC168486
Remote Similarity 0.695 NPC222592
Remote Similarity 0.6881 NPC476287
Remote Similarity 0.6878 NPC242928
Remote Similarity 0.6822 NPC470930
Remote Similarity 0.6812 NPC470889
Remote Similarity 0.6788 NPC26850
Remote Similarity 0.6749 NPC118776
Remote Similarity 0.6696 NPC153467
Remote Similarity 0.6667 NPC128823
Remote Similarity 0.6652 NPC39500
Remote Similarity 0.665 NPC42591
Remote Similarity 0.6632 NPC161108
Remote Similarity 0.6632 NPC26872
Remote Similarity 0.6621 NPC209769
Remote Similarity 0.662 NPC475774
Remote Similarity 0.6555 NPC110741
Remote Similarity 0.6535 NPC314633
Remote Similarity 0.6533 NPC184408
Remote Similarity 0.6532 NPC473180
Remote Similarity 0.6515 NPC177404
Remote Similarity 0.6509 NPC230403
Remote Similarity 0.6505 NPC206201
Remote Similarity 0.6502 NPC312872
Remote Similarity 0.6495 NPC267928
Remote Similarity 0.6491 NPC144452
Remote Similarity 0.6486 NPC187501
Remote Similarity 0.6468 NPC1527
Remote Similarity 0.6459 NPC204385
Remote Similarity 0.6441 NPC199667
Remote Similarity 0.6439 NPC283152
Remote Similarity 0.6408 NPC472168
Remote Similarity 0.6396 NPC473181
Remote Similarity 0.6393 NPC245816
Remote Similarity 0.6393 NPC476138
Remote Similarity 0.639 NPC288943
Remote Similarity 0.6389 NPC72211
Remote Similarity 0.6388 NPC131885
Remote Similarity 0.6384 NPC94157
Remote Similarity 0.6372 NPC70259
Remote Similarity 0.6368 NPC219664
Remote Similarity 0.6368 NPC474688
Remote Similarity 0.6359 NPC18487
Remote Similarity 0.6352 NPC274640
Remote Similarity 0.6351 NPC287208
Remote Similarity 0.6335 NPC304183
Remote Similarity 0.6332 NPC225279
Remote Similarity 0.633 NPC19872
Remote Similarity 0.6326 NPC205934
Remote Similarity 0.6326 NPC43787
Remote Similarity 0.6323 NPC185782
Remote Similarity 0.6319 NPC273714
Remote Similarity 0.6311 NPC286195
Remote Similarity 0.6311 NPC203168
Remote Similarity 0.6311 NPC26679
Remote Similarity 0.6298 NPC476999
Remote Similarity 0.6291 NPC471593
Remote Similarity 0.6288 NPC208084
Remote Similarity 0.6286 NPC320394
Remote Similarity 0.6273 NPC475085
Remote Similarity 0.6273 NPC475112
Remote Similarity 0.6273 NPC291535
Remote Similarity 0.6273 NPC66815
Remote Similarity 0.6261 NPC300156
Remote Similarity 0.6256 NPC11017
Remote Similarity 0.6256 NPC118228
Remote Similarity 0.6245 NPC329631
Remote Similarity 0.6244 NPC162484
Remote Similarity 0.6239 NPC251036
Remote Similarity 0.6239 NPC38237
Remote Similarity 0.6238 NPC176127
Remote Similarity 0.6233 NPC321428
Remote Similarity 0.6233 NPC4687
Remote Similarity 0.6227 NPC267423
Remote Similarity 0.6218 NPC24802
Remote Similarity 0.6217 NPC473179
Remote Similarity 0.6215 NPC134079
Remote Similarity 0.6209 NPC84478
Remote Similarity 0.6205 NPC470931
Remote Similarity 0.6197 NPC66083
Remote Similarity 0.6195 NPC146418
Remote Similarity 0.6193 NPC243834
Remote Similarity 0.6193 NPC70956
Remote Similarity 0.619 NPC132642
Remote Similarity 0.618 NPC205372
Remote Similarity 0.6175 NPC131017
Remote Similarity 0.617 NPC140296
Remote Similarity 0.6167 NPC474428
Remote Similarity 0.6164 NPC280799
Remote Similarity 0.616 NPC475253
Remote Similarity 0.6157 NPC475844
Remote Similarity 0.6157 NPC8022
Remote Similarity 0.6157 NPC470799
Remote Similarity 0.6157 NPC288349
Remote Similarity 0.6154 NPC476044
Remote Similarity 0.6147 NPC288987
Remote Similarity 0.6146 NPC44161
Remote Similarity 0.6143 NPC478032
Remote Similarity 0.613 NPC314552
Remote Similarity 0.6129 NPC79293
Remote Similarity 0.6129 NPC279401
Remote Similarity 0.6128 NPC202503
Remote Similarity 0.6123 NPC87413
Remote Similarity 0.6121 NPC206251
Remote Similarity 0.6121 NPC74382
Remote Similarity 0.6116 NPC476106
Remote Similarity 0.6116 NPC471736
Remote Similarity 0.6111 NPC51388
Remote Similarity 0.6108 NPC151779
Remote Similarity 0.6106 NPC14877
Remote Similarity 0.6106 NPC145178
Remote Similarity 0.6106 NPC201697
Remote Similarity 0.6106 NPC475350
Remote Similarity 0.6104 NPC174576
Remote Similarity 0.61 NPC476995
Remote Similarity 0.6098 NPC161801
Remote Similarity 0.6096 NPC472098
Remote Similarity 0.6087 NPC252590
Remote Similarity 0.6085 NPC179287
Remote Similarity 0.6081 NPC98685
Remote Similarity 0.6077 NPC224764
Remote Similarity 0.6076 NPC315822
Remote Similarity 0.6075 NPC314573
Remote Similarity 0.6067 NPC473186
Remote Similarity 0.6065 NPC144381
Remote Similarity 0.6061 NPC169402
Remote Similarity 0.6056 NPC62069
Remote Similarity 0.6054 NPC295898
Remote Similarity 0.6044 NPC45190
Remote Similarity 0.6043 NPC116238
Remote Similarity 0.6039 NPC477888
Remote Similarity 0.6039 NPC473764
Remote Similarity 0.6039 NPC314940
Remote Similarity 0.6034 NPC473185
Remote Similarity 0.6027 NPC223427
Remote Similarity 0.6026 NPC48353
Remote Similarity 0.6025 NPC148889
Remote Similarity 0.6025 NPC474701
Remote Similarity 0.6019 NPC42979
Remote Similarity 0.6019 NPC224327
Remote Similarity 0.6019 NPC296527
Remote Similarity 0.6018 NPC249583
Remote Similarity 0.6017 NPC39370
Remote Similarity 0.6009 NPC280964
Remote Similarity 0.6009 NPC141915
Remote Similarity 0.6009 NPC148409
Remote Similarity 0.6009 NPC114335
Remote Similarity 0.6009 NPC269367
Remote Similarity 0.6009 NPC188420
Remote Similarity 0.6 NPC75609
Remote Similarity 0.6 NPC473432
Remote Similarity 0.6 NPC140284
Remote Similarity 0.6 NPC194040
Remote Similarity 0.6 NPC194724
Remote Similarity 0.6 NPC124300
Remote Similarity 0.6 NPC216612
Remote Similarity 0.5991 NPC76748
Remote Similarity 0.5991 NPC308392
Remote Similarity 0.5982 NPC199277
Remote Similarity 0.5982 NPC135887
Remote Similarity 0.5982 NPC307963
Remote Similarity 0.598 NPC285635
Remote Similarity 0.5976 NPC291609
Remote Similarity 0.5968 NPC69277
Remote Similarity 0.5966 NPC187145
Remote Similarity 0.5966 NPC257851
Remote Similarity 0.5966 NPC96321
Remote Similarity 0.5966 NPC473041
Remote Similarity 0.5964 NPC121772
Remote Similarity 0.5964 NPC234197
Remote Similarity 0.5964 NPC477019
Remote Similarity 0.5964 NPC329747
Remote Similarity 0.5963 NPC92111
Remote Similarity 0.5957 NPC198503
Remote Similarity 0.595 NPC34770
Remote Similarity 0.5948 NPC148183
Remote Similarity 0.5948 NPC152768
Remote Similarity 0.5947 NPC193777
Remote Similarity 0.5941 NPC476997
Remote Similarity 0.594 NPC292958
Remote Similarity 0.5939 NPC471304
Remote Similarity 0.5936 NPC469961
Remote Similarity 0.5936 NPC133140
Remote Similarity 0.5936 NPC195268
Remote Similarity 0.5934 NPC101543
Remote Similarity 0.5934 NPC469554
Remote Similarity 0.5934 NPC196718
Remote Similarity 0.5933 NPC315411
Remote Similarity 0.5932 NPC478141
Remote Similarity 0.5931 NPC271215
Remote Similarity 0.5931 NPC149471
Remote Similarity 0.5931 NPC324361
Remote Similarity 0.5929 NPC137929

Drug Structure

External Identifiers

TTD   DIB002670
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  283.07
ALogP  1.1514
MLogP  2.78
XLogP  5.222
HDA  2
HBD  0
Rotatable Bonds  5
TPSA  67.43
RO5 Violation  1