NPASS drugs

Drug Information

Drug ID:	NPD1014
Drug Name:	Sulfisoxazole Acetyl
Molecular Formula:	C13H15N3O4S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)N(c1onc(c1C)C)C(=O)C
Standard InCHI:	InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
Standard InCHIKey:	JFNWFXVFBDDWCX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1014

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	349
0.1-0.2	7657
0.2-0.3	6134
0.3-0.4	12802
0.4-0.5	2869
0.5-0.6	1077
0.6-0.7	2
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	0.6175	NPC316910
Remote Similarity	0.6045	NPC277157
Remote Similarity	0.593	NPC238242
Remote Similarity	0.5916	NPC471943
Remote Similarity	0.5837	NPC134848
Remote Similarity	0.5833	NPC254698
Remote Similarity	0.5829	NPC282103
Remote Similarity	0.5829	NPC133003
Remote Similarity	0.582	NPC214106
Remote Similarity	0.582	NPC242116
Remote Similarity	0.5815	NPC264400
Remote Similarity	0.581	NPC238499
Remote Similarity	0.5795	NPC151635
Remote Similarity	0.5787	NPC249662
Remote Similarity	0.5773	NPC252572
Remote Similarity	0.5771	NPC162417
Remote Similarity	0.5771	NPC316104
Remote Similarity	0.5759	NPC115232
Remote Similarity	0.5743	NPC221873
Remote Similarity	0.5729	NPC471652
Remote Similarity	0.5729	NPC470509
Remote Similarity	0.5729	NPC114637
Remote Similarity	0.5723	NPC187231
Remote Similarity	0.5714	NPC224764
Remote Similarity	0.5707	NPC168486
Remote Similarity	0.5707	NPC88110
Remote Similarity	0.5707	NPC222592
Remote Similarity	0.5707	NPC300596
Remote Similarity	0.5707	NPC8104
Remote Similarity	0.5707	NPC237649
Remote Similarity	0.57	NPC477003
Remote Similarity	0.5698	NPC47986
Remote Similarity	0.5698	NPC207554
Remote Similarity	0.5698	NPC204156
Remote Similarity	0.5695	NPC471615
Remote Similarity	0.5688	NPC322064
Remote Similarity	0.5686	NPC138370
Remote Similarity	0.5683	NPC470440
Remote Similarity	0.5681	NPC243850
Remote Similarity	0.5677	NPC75496
Remote Similarity	0.5676	NPC220851
Remote Similarity	0.5668	NPC295021
Remote Similarity	0.5668	NPC281094
Remote Similarity	0.5667	NPC471944
Remote Similarity	0.5667	NPC2823
Remote Similarity	0.5665	NPC209389
Remote Similarity	0.5663	NPC469529
Remote Similarity	0.5661	NPC299594
Remote Similarity	0.5661	NPC477887
Remote Similarity	0.5657	NPC42979
Remote Similarity	0.5654	NPC177404
Remote Similarity	0.5644	NPC141612
Remote Similarity	0.5644	NPC17273
Remote Similarity	0.5644	NPC150308
Remote Similarity	0.5644	NPC135601
Remote Similarity	0.5632	NPC474791
Remote Similarity	0.5625	NPC78767
Remote Similarity	0.5625	NPC473814
Remote Similarity	0.5622	NPC12344
Remote Similarity	0.5622	NPC21429
Remote Similarity	0.5619	NPC66777
Remote Similarity	0.5619	NPC471762
Remote Similarity	0.5616	NPC278434
Remote Similarity	0.5615	NPC117032
Remote Similarity	0.5607	NPC270918
Remote Similarity	0.5607	NPC183777
Remote Similarity	0.5606	NPC14325
Remote Similarity	0.5606	NPC28848
Remote Similarity	0.5604	NPC478040
Remote Similarity	0.5604	NPC93390
Remote Similarity	0.5602	NPC309845

Drug Structure

NPD1014 OpenBabel08201723592D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.2183 -3.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 -1.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -1.0495 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 -5.2800 -0.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 0.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 21 2 0 0 0 0 19 21 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	309.08
ALogP	-0.8726
MLogP	2.01
XLogP	1.486
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	114.88
RO5 Violation	0