NPASS drugs

Drug Information

Drug ID:	NPD760
Drug Name:	Sulfadoxine
Molecular Formula:	C12H14N4O4S
Canonical SMILES:	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
Standard InCHIKey:	PJSFRIWCGOHTNF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD760

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	875
0.1-0.2	11328
0.2-0.3	9146
0.3-0.4	6365
0.4-0.5	2794
0.5-0.6	372
0.6-0.7	10
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	0.6711	NPC316756
Remote Similarity	0.6578	NPC120070
Remote Similarity	0.6305	NPC20249
Remote Similarity	0.6261	NPC56271
Remote Similarity	0.6201	NPC160666
Remote Similarity	0.6162	NPC164664
Remote Similarity	0.6119	NPC315715
Remote Similarity	0.6095	NPC226202
Remote Similarity	0.602	NPC314557
Remote Similarity	0.6	NPC161887
Remote Similarity	0.5981	NPC230805
Remote Similarity	0.5975	NPC30540
Remote Similarity	0.595	NPC278874
Remote Similarity	0.5934	NPC472068
Remote Similarity	0.5909	NPC224632
Remote Similarity	0.5893	NPC162530
Remote Similarity	0.5891	NPC105758
Remote Similarity	0.5891	NPC476686
Remote Similarity	0.5891	NPC476688
Remote Similarity	0.5885	NPC472067
Remote Similarity	0.5885	NPC472066
Remote Similarity	0.5885	NPC472031
Remote Similarity	0.5877	NPC134079
Remote Similarity	0.5871	NPC1527
Remote Similarity	0.5857	NPC74382
Remote Similarity	0.5857	NPC206251
Remote Similarity	0.5855	NPC21461
Remote Similarity	0.5853	NPC19872
Remote Similarity	0.5845	NPC219963
Remote Similarity	0.5845	NPC266551
Remote Similarity	0.5845	NPC144114
Remote Similarity	0.5842	NPC476518
Remote Similarity	0.5833	NPC250178
Remote Similarity	0.5813	NPC14651
Remote Similarity	0.5813	NPC121658
Remote Similarity	0.5797	NPC222592
Remote Similarity	0.5797	NPC168486
Remote Similarity	0.5796	NPC50511
Remote Similarity	0.5787	NPC267928
Remote Similarity	0.5784	NPC208060
Remote Similarity	0.5773	NPC103388
Remote Similarity	0.5764	NPC308906
Remote Similarity	0.5759	NPC42483
Remote Similarity	0.5755	NPC472289
Remote Similarity	0.5755	NPC224327
Remote Similarity	0.575	NPC177404
Remote Similarity	0.5749	NPC472168
Remote Similarity	0.5745	NPC115595
Remote Similarity	0.5735	NPC258773
Remote Similarity	0.5721	NPC118511
Remote Similarity	0.5714	NPC84268
Remote Similarity	0.5714	NPC284559
Remote Similarity	0.5708	NPC254762
Remote Similarity	0.5707	NPC111624
Remote Similarity	0.5694	NPC477891
Remote Similarity	0.5694	NPC118776
Remote Similarity	0.5682	NPC469308
Remote Similarity	0.568	NPC317054
Remote Similarity	0.5677	NPC473513
Remote Similarity	0.5664	NPC242923
Remote Similarity	0.5662	NPC187558
Remote Similarity	0.5657	NPC150447
Remote Similarity	0.5648	NPC84853
Remote Similarity	0.5608	NPC216159
Remote Similarity	0.5606	NPC26872
Remote Similarity	0.56	NPC469897

Drug Structure

NPD760 OpenBabel08201723412D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8660 -2.5000 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 2.5981 -1.5000 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 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 1.7321 -3.0000 0.0000 C 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 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 -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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 -4.5000 0.8660 0.0000 H 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 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004404; DAP000638; DAP001524
DrugBank	DB01299
ChEMBL	CHEMBL1539
IUPHAR/BPS
PharmaGKB	PA451540
KEGG Drug	D00580
PubChem CID	65404; 17134
ChEBI	9329
CAS Number	2447-57-6

Drug Properties

Molecular Weight	310.07
ALogP	-1.79
MLogP	1.79
XLogP	0.357
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	124.81
RO5 Violation	0