NPASS drugs

Drug Information

Drug ID:	NPD2081
Drug Name:
Molecular Formula:	C16H19FN2O3S
Canonical SMILES:	Cc1nc(c(o1)c1ccc(c(c1)F)S(=O)(=O)N)C1CCCCC1
Standard InCHI:	InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
Standard InCHIKey:	MIMJSJSRRDZIPW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2081

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.

Range	Similarity Score Range
0-0.1	402
0.1-0.2	2422
0.2-0.3	9672
0.3-0.4	3365
0.4-0.5	12275
0.5-0.6	2420
0.6-0.7	318
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7559	NPC38237
Intermediate Similarity	0.7301	NPC102593
Intermediate Similarity	0.7301	NPC196718
Intermediate Similarity	0.7235	NPC474428
Intermediate Similarity	0.7174	NPC477587
Intermediate Similarity	0.7174	NPC477589
Intermediate Similarity	0.7143	NPC314633
Intermediate Similarity	0.7112	NPC477590
Intermediate Similarity	0.7112	NPC477588
Intermediate Similarity	0.7112	NPC477586
Intermediate Similarity	0.7112	NPC477585
Intermediate Similarity	0.7072	NPC131885
Intermediate Similarity	0.7065	NPC286195
Intermediate Similarity	0.7045	NPC324361
Intermediate Similarity	0.704	NPC288987
Intermediate Similarity	0.7034	NPC72715
Remote Similarity	0.6955	NPC146418
Remote Similarity	0.6909	NPC269367
Remote Similarity	0.6878	NPC187501
Remote Similarity	0.6858	NPC323969
Remote Similarity	0.6842	NPC205372
Remote Similarity	0.684	NPC230403
Remote Similarity	0.6826	NPC140296
Remote Similarity	0.6816	NPC39500
Remote Similarity	0.6792	NPC161801
Remote Similarity	0.6786	NPC16066
Remote Similarity	0.6784	NPC225279
Remote Similarity	0.6773	NPC321428
Remote Similarity	0.6761	NPC475190
Remote Similarity	0.6752	NPC329631
Remote Similarity	0.6725	NPC144452
Remote Similarity	0.6725	NPC216612
Remote Similarity	0.6724	NPC194740
Remote Similarity	0.6721	NPC185197
Remote Similarity	0.6711	NPC50562
Remote Similarity	0.6696	NPC184408
Remote Similarity	0.6681	NPC67658
Remote Similarity	0.6667	NPC298436
Remote Similarity	0.6667	NPC232225
Remote Similarity	0.6667	NPC208084
Remote Similarity	0.6667	NPC230683
Remote Similarity	0.6652	NPC223189
Remote Similarity	0.6636	NPC469961
Remote Similarity	0.6606	NPC220408
Remote Similarity	0.66	NPC209981
Remote Similarity	0.6597	NPC240384
Remote Similarity	0.6596	NPC474688
Remote Similarity	0.6594	NPC168209
Remote Similarity	0.6587	NPC472168
Remote Similarity	0.6582	NPC34770
Remote Similarity	0.6581	NPC274640
Remote Similarity	0.6577	NPC300156
Remote Similarity	0.6577	NPC472287
Remote Similarity	0.6577	NPC472286
Remote Similarity	0.6577	NPC45190
Remote Similarity	0.6568	NPC473186
Remote Similarity	0.6556	NPC166712
Remote Similarity	0.6547	NPC4687
Remote Similarity	0.6547	NPC249583
Remote Similarity	0.6538	NPC257851
Remote Similarity	0.6537	NPC198503
Remote Similarity	0.6537	NPC280799
Remote Similarity	0.6531	NPC165964
Remote Similarity	0.6524	NPC474798
Remote Similarity	0.6524	NPC97746
Remote Similarity	0.652	NPC236668
Remote Similarity	0.6518	NPC287208
Remote Similarity	0.6516	NPC295898
Remote Similarity	0.6515	NPC148889
Remote Similarity	0.6513	NPC39370
Remote Similarity	0.6509	NPC478141
Remote Similarity	0.6509	NPC243633
Remote Similarity	0.6509	NPC175150
Remote Similarity	0.6502	NPC118511
Remote Similarity	0.6491	NPC146976
Remote Similarity	0.6491	NPC477979
Remote Similarity	0.6488	NPC470894
Remote Similarity	0.6475	NPC58209
Remote Similarity	0.6461	NPC316224
Remote Similarity	0.6457	NPC132539
Remote Similarity	0.6453	NPC179287
Remote Similarity	0.6444	NPC470280
Remote Similarity	0.6432	NPC87413
Remote Similarity	0.6419	NPC242928
Remote Similarity	0.6419	NPC118228
Remote Similarity	0.6413	NPC317572
Remote Similarity	0.641	NPC94842
Remote Similarity	0.6407	NPC174576
Remote Similarity	0.6407	NPC303658
Remote Similarity	0.6404	NPC308137
Remote Similarity	0.6404	NPC310211
Remote Similarity	0.64	NPC26872
Remote Similarity	0.6398	NPC157931
Remote Similarity	0.6398	NPC478078
Remote Similarity	0.6397	NPC203373
Remote Similarity	0.6393	NPC208364
Remote Similarity	0.6393	NPC160100
Remote Similarity	0.6392	NPC470042
Remote Similarity	0.6391	NPC322064
Remote Similarity	0.6389	NPC144381
Remote Similarity	0.6388	NPC471304
Remote Similarity	0.6387	NPC260434
Remote Similarity	0.6386	NPC26850
Remote Similarity	0.6384	NPC473239
Remote Similarity	0.6384	NPC470930
Remote Similarity	0.6379	NPC475844
Remote Similarity	0.6375	NPC208898
Remote Similarity	0.6375	NPC258048
Remote Similarity	0.6372	NPC41382
Remote Similarity	0.6371	NPC471762
Remote Similarity	0.6364	NPC473814
Remote Similarity	0.6364	NPC78767
Remote Similarity	0.6364	NPC305984
Remote Similarity	0.6364	NPC169402
Remote Similarity	0.636	NPC220337
Remote Similarity	0.6355	NPC241025
Remote Similarity	0.6352	NPC150239
Remote Similarity	0.635	NPC196449
Remote Similarity	0.635	NPC314222
Remote Similarity	0.6348	NPC116238
Remote Similarity	0.6347	NPC93390
Remote Similarity	0.634	NPC51388
Remote Similarity	0.634	NPC122436
Remote Similarity	0.6335	NPC472284
Remote Similarity	0.6333	NPC141053
Remote Similarity	0.6333	NPC84347
Remote Similarity	0.6332	NPC264176
Remote Similarity	0.6327	NPC142385
Remote Similarity	0.6326	NPC194040
Remote Similarity	0.6324	NPC322644
Remote Similarity	0.6321	NPC168486
Remote Similarity	0.6321	NPC222592
Remote Similarity	0.6318	NPC217176
Remote Similarity	0.6316	NPC191310
Remote Similarity	0.6316	NPC470020
Remote Similarity	0.6311	NPC49672
Remote Similarity	0.6308	NPC320394
Remote Similarity	0.6305	NPC67401
Remote Similarity	0.6303	NPC66777
Remote Similarity	0.6303	NPC283152
Remote Similarity	0.6299	NPC282346
Remote Similarity	0.6296	NPC101350
Remote Similarity	0.6296	NPC238242
Remote Similarity	0.6296	NPC206186
Remote Similarity	0.6293	NPC257763
Remote Similarity	0.6293	NPC312645
Remote Similarity	0.6293	NPC177404
Remote Similarity	0.6292	NPC49547
Remote Similarity	0.629	NPC173250
Remote Similarity	0.629	NPC74153
Remote Similarity	0.6287	NPC470018
Remote Similarity	0.6286	NPC72905
Remote Similarity	0.6282	NPC54066
Remote Similarity	0.6282	NPC472099
Remote Similarity	0.6271	NPC322482
Remote Similarity	0.627	NPC53534
Remote Similarity	0.6267	NPC475774
Remote Similarity	0.6267	NPC221873
Remote Similarity	0.6266	NPC309919
Remote Similarity	0.6266	NPC46561
Remote Similarity	0.6266	NPC247803
Remote Similarity	0.6261	NPC112937
Remote Similarity	0.6261	NPC74575
Remote Similarity	0.626	NPC75179
Remote Similarity	0.6256	NPC283117
Remote Similarity	0.6256	NPC270918
Remote Similarity	0.6255	NPC315411
Remote Similarity	0.6255	NPC244543
Remote Similarity	0.6255	NPC235685
Remote Similarity	0.625	NPC470586
Remote Similarity	0.625	NPC160381
Remote Similarity	0.625	NPC148183
Remote Similarity	0.625	NPC152768
Remote Similarity	0.6245	NPC471615
Remote Similarity	0.6245	NPC473449
Remote Similarity	0.6239	NPC315804
Remote Similarity	0.6239	NPC313804
Remote Similarity	0.6239	NPC472259
Remote Similarity	0.6234	NPC476287
Remote Similarity	0.6233	NPC123395
Remote Similarity	0.6233	NPC128823
Remote Similarity	0.6233	NPC18487
Remote Similarity	0.6229	NPC210434
Remote Similarity	0.6228	NPC39679
Remote Similarity	0.6227	NPC473821
Remote Similarity	0.6224	NPC477516
Remote Similarity	0.6223	NPC293151
Remote Similarity	0.6216	NPC267928
Remote Similarity	0.6213	NPC174760
Remote Similarity	0.6213	NPC469439
Remote Similarity	0.6211	NPC175602
Remote Similarity	0.6209	NPC312872
Remote Similarity	0.6208	NPC315061
Remote Similarity	0.6206	NPC318068
Remote Similarity	0.6204	NPC41501
Remote Similarity	0.6201	NPC61038
Remote Similarity	0.6201	NPC209769
Remote Similarity	0.62	NPC257142
Remote Similarity	0.6199	NPC43787
Remote Similarity	0.6199	NPC205934

Drug Structure

NPD2081 OpenBabel08211701392D 25 27 0 0 0 0 0 0 0 0999 V2000 -6.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004251
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	159271
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.11
ALogP	-1.2185
MLogP	2.45
XLogP	3.53
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	94.57
RO5 Violation	0