NPASS drugs

Drug Information

Drug ID:	NPD2811
Drug Name:
Molecular Formula:	C18H17FO2S
Canonical SMILES:	Fc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
Standard InCHIKey:	GJGZQTGPOKPFES-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2811

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	392
0.1-0.2	2202
0.2-0.3	9806
0.3-0.4	13847
0.4-0.5	4067
0.5-0.6	483
0.6-0.7	88
0.7-0.8	5
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	0.7209	NPC5324
Intermediate Similarity	0.7159	NPC212463
Intermediate Similarity	0.7111	NPC302129
Intermediate Similarity	0.7093	NPC181786
Intermediate Similarity	0.7083	NPC148231
Remote Similarity	0.6905	NPC22786
Remote Similarity	0.686	NPC36440
Remote Similarity	0.6824	NPC22627
Remote Similarity	0.6786	NPC210849
Remote Similarity	0.6786	NPC246588
Remote Similarity	0.6628	NPC113670
Remote Similarity	0.6598	NPC125549
Remote Similarity	0.6591	NPC267443
Remote Similarity	0.6591	NPC52330
Remote Similarity	0.6556	NPC251490
Remote Similarity	0.6548	NPC36357
Remote Similarity	0.6548	NPC114327
Remote Similarity	0.6476	NPC317400
Remote Similarity	0.6444	NPC473206
Remote Similarity	0.6444	NPC213570
Remote Similarity	0.6444	NPC246822
Remote Similarity	0.6444	NPC139416
Remote Similarity	0.6429	NPC120441
Remote Similarity	0.6429	NPC212114
Remote Similarity	0.6429	NPC300345
Remote Similarity	0.6429	NPC65873
Remote Similarity	0.6421	NPC67863
Remote Similarity	0.6413	NPC54269
Remote Similarity	0.6395	NPC248705
Remote Similarity	0.6395	NPC54368
Remote Similarity	0.6395	NPC135924
Remote Similarity	0.6395	NPC150196
Remote Similarity	0.6395	NPC45255
Remote Similarity	0.6374	NPC263385
Remote Similarity	0.6364	NPC155172
Remote Similarity	0.6364	NPC32312
Remote Similarity	0.6364	NPC198023
Remote Similarity	0.6364	NPC291066
Remote Similarity	0.6354	NPC272260
Remote Similarity	0.6322	NPC71009
Remote Similarity	0.6322	NPC29680
Remote Similarity	0.6322	NPC200745
Remote Similarity	0.6322	NPC66517
Remote Similarity	0.6316	NPC9796
Remote Similarity	0.631	NPC198841
Remote Similarity	0.631	NPC269586
Remote Similarity	0.6304	NPC1008
Remote Similarity	0.6304	NPC158028
Remote Similarity	0.6304	NPC87099
Remote Similarity	0.6304	NPC39799
Remote Similarity	0.6304	NPC280135
Remote Similarity	0.6304	NPC193578
Remote Similarity	0.6304	NPC135433
Remote Similarity	0.6304	NPC226999
Remote Similarity	0.6292	NPC178527
Remote Similarity	0.6279	NPC147062
Remote Similarity	0.625	NPC88566
Remote Similarity	0.625	NPC45756
Remote Similarity	0.6237	NPC1901
Remote Similarity	0.6207	NPC238023
Remote Similarity	0.6207	NPC310758
Remote Similarity	0.62	NPC95429
Remote Similarity	0.6196	NPC72670
Remote Similarity	0.619	NPC149436
Remote Similarity	0.619	NPC277704
Remote Similarity	0.6186	NPC159661
Remote Similarity	0.6163	NPC64270
Remote Similarity	0.6163	NPC8235
Remote Similarity	0.6162	NPC121478
Remote Similarity	0.6162	NPC73637
Remote Similarity	0.6154	NPC22760
Remote Similarity	0.6146	NPC249018
Remote Similarity	0.6146	NPC179726
Remote Similarity	0.6146	NPC3190
Remote Similarity	0.6139	NPC475710
Remote Similarity	0.6122	NPC164449
Remote Similarity	0.6122	NPC315216
Remote Similarity	0.6122	NPC184030
Remote Similarity	0.6105	NPC307195
Remote Similarity	0.6092	NPC169110
Remote Similarity	0.6087	NPC297358
Remote Similarity	0.6083	NPC476440
Remote Similarity	0.6082	NPC255345
Remote Similarity	0.6067	NPC21211
Remote Similarity	0.6047	NPC469807
Remote Similarity	0.6044	NPC6107
Remote Similarity	0.6042	NPC35599
Remote Similarity	0.602	NPC139901
Remote Similarity	0.602	NPC151405
Remote Similarity	0.6019	NPC69057
Remote Similarity	0.6	NPC96835
Remote Similarity	0.6	NPC258492
Remote Similarity	0.6	NPC264470
Remote Similarity	0.5985	NPC313850
Remote Similarity	0.598	NPC99482
Remote Similarity	0.596	NPC477703
Remote Similarity	0.5941	NPC477770
Remote Similarity	0.5934	NPC289915
Remote Similarity	0.5934	NPC113837
Remote Similarity	0.5918	NPC245896
Remote Similarity	0.5918	NPC66270
Remote Similarity	0.5905	NPC231591
Remote Similarity	0.59	NPC242628
Remote Similarity	0.5882	NPC133162
Remote Similarity	0.5859	NPC8981
Remote Similarity	0.5842	NPC283012
Remote Similarity	0.5842	NPC475199
Remote Similarity	0.5825	NPC123476
Remote Similarity	0.5806	NPC311343
Remote Similarity	0.58	NPC195713
Remote Similarity	0.58	NPC475573
Remote Similarity	0.58	NPC95868
Remote Similarity	0.58	NPC50063
Remote Similarity	0.58	NPC475289
Remote Similarity	0.5789	NPC74458
Remote Similarity	0.5784	NPC243289
Remote Similarity	0.5784	NPC208183
Remote Similarity	0.5784	NPC273758
Remote Similarity	0.5784	NPC474088
Remote Similarity	0.5773	NPC189371
Remote Similarity	0.5758	NPC103488
Remote Similarity	0.5745	NPC98880
Remote Similarity	0.5743	NPC231986
Remote Similarity	0.5743	NPC273033
Remote Similarity	0.5743	NPC12936
Remote Similarity	0.5729	NPC285679
Remote Similarity	0.5729	NPC244738
Remote Similarity	0.5728	NPC267704
Remote Similarity	0.5714	NPC275104
Remote Similarity	0.5714	NPC50266
Remote Similarity	0.5701	NPC26224
Remote Similarity	0.5701	NPC185501
Remote Similarity	0.57	NPC469894
Remote Similarity	0.5684	NPC95289
Remote Similarity	0.5684	NPC105991
Remote Similarity	0.5657	NPC298023
Remote Similarity	0.5648	NPC187725
Remote Similarity	0.5648	NPC141607
Remote Similarity	0.5648	NPC475023
Remote Similarity	0.5648	NPC475059
Remote Similarity	0.5648	NPC86987
Remote Similarity	0.5644	NPC328178
Remote Similarity	0.5644	NPC157055
Remote Similarity	0.5644	NPC285716
Remote Similarity	0.5644	NPC71664
Remote Similarity	0.5644	NPC17408
Remote Similarity	0.5638	NPC78954
Remote Similarity	0.5638	NPC239931
Remote Similarity	0.5638	NPC82770
Remote Similarity	0.5631	NPC44830
Remote Similarity	0.5631	NPC119677
Remote Similarity	0.5625	NPC208302
Remote Similarity	0.5625	NPC155429
Remote Similarity	0.5625	NPC326200
Remote Similarity	0.5619	NPC203076
Remote Similarity	0.5612	NPC276699
Remote Similarity	0.5607	NPC298115
Remote Similarity	0.5607	NPC9822
Remote Similarity	0.56	NPC137847
Remote Similarity	0.56	NPC224544
Remote Similarity	0.56	NPC76455

Drug Structure

NPD2811 OpenBabel08211702552D 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 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 -5.5388 0.5000 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 -4.9479 2.5032 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 -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 -4.6389 3.4543 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 -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 -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 -3.6607 3.6622 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 -3.3517 4.6132 0.0000 F 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 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003789
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443373
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.09
ALogP	0.0702
MLogP	3
XLogP	5.784
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	42.52
RO5 Violation	1