NPASS drugs

Drug Information

Drug ID:	NPD1974
Drug Name:
Molecular Formula:	C16H16ClNO4S
Canonical SMILES:	OC(=O)Cc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
Standard InCHIKey:	IULOBWFWYDMECP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1974

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	99
0.1-0.2	880
0.2-0.3	3367
0.3-0.4	11889
0.4-0.5	13114
0.5-0.6	1471
0.6-0.7	68
0.7-0.8	2
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	NPC313981
Intermediate Similarity	0.7424	NPC476440
Remote Similarity	0.6894	NPC319579
Remote Similarity	0.688	NPC293628
Remote Similarity	0.688	NPC122493
Remote Similarity	0.688	NPC10781
Remote Similarity	0.6746	NPC324569
Remote Similarity	0.6599	NPC48909
Remote Similarity	0.6569	NPC471318
Remote Similarity	0.6544	NPC474584
Remote Similarity	0.6532	NPC86670
Remote Similarity	0.6532	NPC274455
Remote Similarity	0.6532	NPC70940
Remote Similarity	0.6515	NPC67043
Remote Similarity	0.6489	NPC164859
Remote Similarity	0.6471	NPC329011
Remote Similarity	0.6389	NPC35996
Remote Similarity	0.6382	NPC316906
Remote Similarity	0.6364	NPC44830
Remote Similarity	0.6364	NPC285773
Remote Similarity	0.6351	NPC325651
Remote Similarity	0.6343	NPC327481
Remote Similarity	0.6328	NPC172925
Remote Similarity	0.632	NPC9822
Remote Similarity	0.629	NPC322387
Remote Similarity	0.6286	NPC197470
Remote Similarity	0.626	NPC12730
Remote Similarity	0.6259	NPC477937
Remote Similarity	0.6241	NPC106551
Remote Similarity	0.6241	NPC291426
Remote Similarity	0.6241	NPC281686
Remote Similarity	0.6241	NPC188867
Remote Similarity	0.624	NPC329064
Remote Similarity	0.6194	NPC324786
Remote Similarity	0.6148	NPC105899
Remote Similarity	0.6138	NPC326079
Remote Similarity	0.6119	NPC471310
Remote Similarity	0.6119	NPC329556
Remote Similarity	0.6118	NPC313663
Remote Similarity	0.6116	NPC127343
Remote Similarity	0.6111	NPC239697
Remote Similarity	0.6103	NPC142326
Remote Similarity	0.6103	NPC94751
Remote Similarity	0.6099	NPC113099
Remote Similarity	0.609	NPC133809
Remote Similarity	0.609	NPC136810
Remote Similarity	0.609	NPC225079
Remote Similarity	0.609	NPC128248
Remote Similarity	0.6087	NPC158854
Remote Similarity	0.6081	NPC4974
Remote Similarity	0.6081	NPC47667
Remote Similarity	0.6061	NPC322598
Remote Similarity	0.6059	NPC208280
Remote Similarity	0.6053	NPC326966
Remote Similarity	0.6042	NPC142638
Remote Similarity	0.6042	NPC317784
Remote Similarity	0.6042	NPC314992
Remote Similarity	0.6036	NPC313375
Remote Similarity	0.6036	NPC314725
Remote Similarity	0.6029	NPC476198
Remote Similarity	0.6016	NPC172128
Remote Similarity	0.6015	NPC217621
Remote Similarity	0.6014	NPC318327
Remote Similarity	0.6	NPC199738
Remote Similarity	0.6	NPC34243
Remote Similarity	0.6	NPC471317
Remote Similarity	0.6	NPC210950
Remote Similarity	0.6	NPC66208
Remote Similarity	0.6	NPC95965
Remote Similarity	0.6	NPC255676
Remote Similarity	0.5986	NPC27581
Remote Similarity	0.5986	NPC291027
Remote Similarity	0.5986	NPC169485
Remote Similarity	0.5986	NPC84281
Remote Similarity	0.5986	NPC213126
Remote Similarity	0.5986	NPC317474
Remote Similarity	0.5985	NPC191215
Remote Similarity	0.5985	NPC477767
Remote Similarity	0.5985	NPC274089
Remote Similarity	0.5972	NPC254088
Remote Similarity	0.5971	NPC216122
Remote Similarity	0.5969	NPC187725
Remote Similarity	0.5969	NPC141607
Remote Similarity	0.5968	NPC288903
Remote Similarity	0.5959	NPC190663
Remote Similarity	0.5956	NPC329282
Remote Similarity	0.5948	NPC246913
Remote Similarity	0.5942	NPC156648
Remote Similarity	0.5931	NPC310467
Remote Similarity	0.5929	NPC95126
Remote Similarity	0.5929	NPC475002
Remote Similarity	0.5926	NPC25458
Remote Similarity	0.5926	NPC304873
Remote Similarity	0.5923	NPC323164
Remote Similarity	0.5915	NPC471721
Remote Similarity	0.5909	NPC317400
Remote Similarity	0.5909	NPC261947
Remote Similarity	0.5909	NPC61944
Remote Similarity	0.5903	NPC2265
Remote Similarity	0.5901	NPC313850
Remote Similarity	0.5891	NPC258627
Remote Similarity	0.5878	NPC261181
Remote Similarity	0.5878	NPC160493
Remote Similarity	0.5873	NPC294134
Remote Similarity	0.5871	NPC474473
Remote Similarity	0.5867	NPC474847
Remote Similarity	0.5865	NPC226041
Remote Similarity	0.5865	NPC289201
Remote Similarity	0.5865	NPC270654
Remote Similarity	0.5865	NPC253423
Remote Similarity	0.5862	NPC169328
Remote Similarity	0.586	NPC132636
Remote Similarity	0.5855	NPC16031
Remote Similarity	0.5855	NPC161593
Remote Similarity	0.5855	NPC145888
Remote Similarity	0.5852	NPC264728
Remote Similarity	0.585	NPC478016
Remote Similarity	0.585	NPC80150
Remote Similarity	0.585	NPC478015
Remote Similarity	0.585	NPC478014
Remote Similarity	0.5846	NPC110704
Remote Similarity	0.5846	NPC317645
Remote Similarity	0.5846	NPC86987
Remote Similarity	0.5844	NPC30390
Remote Similarity	0.5844	NPC32858
Remote Similarity	0.5844	NPC194857
Remote Similarity	0.5844	NPC45191
Remote Similarity	0.5833	NPC20142
Remote Similarity	0.5833	NPC215351
Remote Similarity	0.5833	NPC206764
Remote Similarity	0.5827	NPC249811
Remote Similarity	0.5821	NPC271475
Remote Similarity	0.5817	NPC69496
Remote Similarity	0.5811	NPC71684
Remote Similarity	0.5806	NPC244866
Remote Similarity	0.58	NPC285394
Remote Similarity	0.5797	NPC471186
Remote Similarity	0.5793	NPC158157
Remote Similarity	0.5793	NPC212891
Remote Similarity	0.5789	NPC476353
Remote Similarity	0.5786	NPC318984
Remote Similarity	0.5786	NPC259800
Remote Similarity	0.5786	NPC281604
Remote Similarity	0.5786	NPC317741
Remote Similarity	0.5786	NPC328137
Remote Similarity	0.5786	NPC318028
Remote Similarity	0.5786	NPC241086
Remote Similarity	0.5786	NPC282087
Remote Similarity	0.5782	NPC319950
Remote Similarity	0.5779	NPC473247
Remote Similarity	0.5778	NPC221825
Remote Similarity	0.5775	NPC181390
Remote Similarity	0.5772	NPC142577
Remote Similarity	0.5769	NPC76453
Remote Similarity	0.5767	NPC17760
Remote Similarity	0.5764	NPC221275
Remote Similarity	0.5764	NPC186933
Remote Similarity	0.5758	NPC291070
Remote Similarity	0.5758	NPC246757
Remote Similarity	0.5755	NPC188677
Remote Similarity	0.5755	NPC37914
Remote Similarity	0.5752	NPC296712
Remote Similarity	0.5746	NPC311242
Remote Similarity	0.5736	NPC477704
Remote Similarity	0.5736	NPC325441
Remote Similarity	0.5736	NPC477693
Remote Similarity	0.5735	NPC94487
Remote Similarity	0.5735	NPC328793
Remote Similarity	0.5734	NPC93287
Remote Similarity	0.5725	NPC120693
Remote Similarity	0.5725	NPC269644
Remote Similarity	0.5725	NPC261573
Remote Similarity	0.5725	NPC8931
Remote Similarity	0.5724	NPC65310
Remote Similarity	0.5723	NPC286551
Remote Similarity	0.5705	NPC245836
Remote Similarity	0.5705	NPC233910
Remote Similarity	0.5705	NPC88667
Remote Similarity	0.5704	NPC303611
Remote Similarity	0.5704	NPC226096
Remote Similarity	0.5704	NPC120393
Remote Similarity	0.5704	NPC290515
Remote Similarity	0.5704	NPC108606
Remote Similarity	0.5704	NPC164514
Remote Similarity	0.5704	NPC160548
Remote Similarity	0.5704	NPC210529
Remote Similarity	0.5704	NPC229242
Remote Similarity	0.5704	NPC175852
Remote Similarity	0.5696	NPC6913
Remote Similarity	0.5695	NPC318067
Remote Similarity	0.5693	NPC474820
Remote Similarity	0.5693	NPC475978
Remote Similarity	0.5693	NPC284477
Remote Similarity	0.5692	NPC231591
Remote Similarity	0.5687	NPC197239
Remote Similarity	0.5687	NPC326860
Remote Similarity	0.5686	NPC321561
Remote Similarity	0.5686	NPC58827
Remote Similarity	0.5686	NPC72473
Remote Similarity	0.5686	NPC307437

Drug Structure

NPD1974 OpenBabel08211701392D 25 26 0 0 0 0 0 0 0 0999 V2000 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 Cl 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 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 1.0000 0.0000 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 -6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004374
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54343
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.05
ALogP	-0.13
MLogP	2.45
XLogP	4.072
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	91.85
RO5 Violation	0