NPASS drugs

Drug Information

Drug ID:	NPD2321
Drug Name:	Phthalylsulfathiazole
Molecular Formula:	C17H13N3O5S2
Canonical SMILES:	O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Standard InCHI:	InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
Standard InCHIKey:	PBMSWVPMRUJMPE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2321

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	342
0.1-0.2	2863
0.2-0.3	10068
0.3-0.4	12847
0.4-0.5	2945
0.5-0.6	1757
0.6-0.7	68
0.7-0.8	0
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
Remote Similarity	0.6651	NPC278434
Remote Similarity	0.6608	NPC143325
Remote Similarity	0.6393	NPC116622
Remote Similarity	0.6391	NPC75498
Remote Similarity	0.6388	NPC474916
Remote Similarity	0.6388	NPC131887
Remote Similarity	0.6379	NPC243850
Remote Similarity	0.6376	NPC471944
Remote Similarity	0.6368	NPC83111
Remote Similarity	0.634	NPC82370
Remote Similarity	0.6339	NPC138370
Remote Similarity	0.6318	NPC161143
Remote Similarity	0.6308	NPC41982
Remote Similarity	0.6304	NPC98864
Remote Similarity	0.6303	NPC147983
Remote Similarity	0.6303	NPC177996
Remote Similarity	0.6272	NPC272483
Remote Similarity	0.6245	NPC248782
Remote Similarity	0.621	NPC111275
Remote Similarity	0.6188	NPC282103
Remote Similarity	0.6186	NPC41717
Remote Similarity	0.6184	NPC202812
Remote Similarity	0.6174	NPC67288
Remote Similarity	0.6167	NPC62995
Remote Similarity	0.6151	NPC282247
Remote Similarity	0.6148	NPC16352
Remote Similarity	0.6137	NPC57398
Remote Similarity	0.6137	NPC476073
Remote Similarity	0.6132	NPC276657
Remote Similarity	0.6122	NPC229893
Remote Similarity	0.6109	NPC213468
Remote Similarity	0.6085	NPC257511
Remote Similarity	0.6082	NPC478013
Remote Similarity	0.6079	NPC154339
Remote Similarity	0.6071	NPC207851
Remote Similarity	0.607	NPC477420
Remote Similarity	0.607	NPC477418
Remote Similarity	0.6067	NPC72956
Remote Similarity	0.6062	NPC478030
Remote Similarity	0.6061	NPC78767
Remote Similarity	0.6061	NPC473814
Remote Similarity	0.6061	NPC74153
Remote Similarity	0.6056	NPC63279
Remote Similarity	0.6052	NPC213308
Remote Similarity	0.6049	NPC264285
Remote Similarity	0.6044	NPC311282
Remote Similarity	0.6043	NPC138562
Remote Similarity	0.6043	NPC146724
Remote Similarity	0.6043	NPC239660
Remote Similarity	0.6043	NPC106235
Remote Similarity	0.6042	NPC31385
Remote Similarity	0.6042	NPC471194
Remote Similarity	0.6042	NPC6865
Remote Similarity	0.6042	NPC153980
Remote Similarity	0.6042	NPC471193
Remote Similarity	0.6042	NPC75726
Remote Similarity	0.6042	NPC110602
Remote Similarity	0.6032	NPC297642
Remote Similarity	0.6026	NPC300183
Remote Similarity	0.6018	NPC62749
Remote Similarity	0.6016	NPC478141
Remote Similarity	0.6009	NPC271792
Remote Similarity	0.6009	NPC78020
Remote Similarity	0.6008	NPC472285
Remote Similarity	0.6008	NPC27041
Remote Similarity	0.6	NPC473821
Remote Similarity	0.6	NPC131718
Remote Similarity	0.6	NPC267343
Remote Similarity	0.5993	NPC321939
Remote Similarity	0.5992	NPC82053
Remote Similarity	0.5991	NPC156704
Remote Similarity	0.5984	NPC323244
Remote Similarity	0.5983	NPC45459
Remote Similarity	0.5983	NPC315491
Remote Similarity	0.5975	NPC98715
Remote Similarity	0.5974	NPC294693
Remote Similarity	0.5974	NPC93390
Remote Similarity	0.5973	NPC149155
Remote Similarity	0.5973	NPC110500
Remote Similarity	0.5973	NPC203468
Remote Similarity	0.597	NPC314056
Remote Similarity	0.5968	NPC476818
Remote Similarity	0.5968	NPC475635
Remote Similarity	0.5967	NPC36405
Remote Similarity	0.5967	NPC471192
Remote Similarity	0.5966	NPC225821
Remote Similarity	0.5966	NPC46225
Remote Similarity	0.5965	NPC321708
Remote Similarity	0.5964	NPC55772
Remote Similarity	0.5964	NPC164340
Remote Similarity	0.5964	NPC283219
Remote Similarity	0.5962	NPC74619
Remote Similarity	0.5959	NPC74360
Remote Similarity	0.5958	NPC309845
Remote Similarity	0.5955	NPC302647
Remote Similarity	0.5953	NPC39092
Remote Similarity	0.5952	NPC328924
Remote Similarity	0.595	NPC267965
Remote Similarity	0.595	NPC471741
Remote Similarity	0.5949	NPC473376
Remote Similarity	0.5949	NPC473239
Remote Similarity	0.5946	NPC267885
Remote Similarity	0.5941	NPC266249
Remote Similarity	0.5941	NPC171787
Remote Similarity	0.5941	NPC258062
Remote Similarity	0.5941	NPC127677
Remote Similarity	0.5935	NPC272174
Remote Similarity	0.5934	NPC478012
Remote Similarity	0.5934	NPC478011
Remote Similarity	0.5923	NPC227582
Remote Similarity	0.5923	NPC90229
Remote Similarity	0.592	NPC476491
Remote Similarity	0.5919	NPC248454
Remote Similarity	0.5917	NPC271862
Remote Similarity	0.5915	NPC470279
Remote Similarity	0.5913	NPC476460
Remote Similarity	0.5912	NPC314176
Remote Similarity	0.5911	NPC473317
Remote Similarity	0.5911	NPC474896
Remote Similarity	0.5911	NPC2395
Remote Similarity	0.5909	NPC219087
Remote Similarity	0.5909	NPC110182
Remote Similarity	0.5909	NPC151976
Remote Similarity	0.5909	NPC251036
Remote Similarity	0.5909	NPC87856
Remote Similarity	0.5909	NPC118940
Remote Similarity	0.5905	NPC157828
Remote Similarity	0.5905	NPC135950
Remote Similarity	0.5905	NPC195239
Remote Similarity	0.5904	NPC235885
Remote Similarity	0.5902	NPC203614
Remote Similarity	0.5902	NPC204491
Remote Similarity	0.5902	NPC114310
Remote Similarity	0.5895	NPC188104
Remote Similarity	0.5895	NPC221873
Remote Similarity	0.5894	NPC153400
Remote Similarity	0.5894	NPC269270
Remote Similarity	0.5894	NPC471536
Remote Similarity	0.5893	NPC248041
Remote Similarity	0.5893	NPC256268
Remote Similarity	0.5893	NPC126709
Remote Similarity	0.5892	NPC123839
Remote Similarity	0.5889	NPC475196
Remote Similarity	0.5889	NPC165743
Remote Similarity	0.5887	NPC31097
Remote Similarity	0.5885	NPC243058
Remote Similarity	0.5882	NPC273532
Remote Similarity	0.588	NPC472540
Remote Similarity	0.588	NPC24370
Remote Similarity	0.588	NPC11445
Remote Similarity	0.588	NPC319232
Remote Similarity	0.588	NPC470787
Remote Similarity	0.588	NPC472539
Remote Similarity	0.5877	NPC315555
Remote Similarity	0.5877	NPC300596
Remote Similarity	0.5877	NPC235684
Remote Similarity	0.5877	NPC237649
Remote Similarity	0.5877	NPC94752
Remote Similarity	0.5872	NPC103361
Remote Similarity	0.5872	NPC102423
Remote Similarity	0.5872	NPC293917
Remote Similarity	0.5872	NPC189116
Remote Similarity	0.587	NPC14686
Remote Similarity	0.5867	NPC249662
Remote Similarity	0.5867	NPC164228
Remote Similarity	0.5859	NPC28945
Remote Similarity	0.5859	NPC477003
Remote Similarity	0.5859	NPC15801
Remote Similarity	0.5858	NPC225400
Remote Similarity	0.5858	NPC175602
Remote Similarity	0.5855	NPC472541
Remote Similarity	0.5855	NPC472542
Remote Similarity	0.5855	NPC141454
Remote Similarity	0.5852	NPC473815
Remote Similarity	0.585	NPC475969
Remote Similarity	0.585	NPC475859
Remote Similarity	0.585	NPC474877
Remote Similarity	0.5848	NPC219848
Remote Similarity	0.5848	NPC284775
Remote Similarity	0.5847	NPC252338
Remote Similarity	0.5841	NPC71037
Remote Similarity	0.584	NPC125597
Remote Similarity	0.584	NPC19170
Remote Similarity	0.5839	NPC314254
Remote Similarity	0.5839	NPC313966
Remote Similarity	0.5837	NPC132211
Remote Similarity	0.5833	NPC88008
Remote Similarity	0.5833	NPC472538
Remote Similarity	0.5833	NPC471155
Remote Similarity	0.5833	NPC183777
Remote Similarity	0.5833	NPC280290
Remote Similarity	0.5833	NPC470786
Remote Similarity	0.5833	NPC193238
Remote Similarity	0.5833	NPC156003
Remote Similarity	0.583	NPC171393
Remote Similarity	0.583	NPC303225
Remote Similarity	0.583	NPC295452
Remote Similarity	0.583	NPC470548
Remote Similarity	0.583	NPC469938
Remote Similarity	0.5827	NPC207686

Drug Structure

NPD2321 OpenBabel08211702172D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 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 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 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 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 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 1.7796 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 N 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 -5.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 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 0.9706 2.4945 0.0000 S 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 -4.5000 0.8660 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 -7.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	403.03
ALogP	-1.2205
MLogP	2.23
XLogP	3.047
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	162.08
RO5 Violation	0