NPASS drugs

Drug Information

Drug ID:	NPD761
Drug Name:	Sulfadimethoxine
Molecular Formula:	C12H14N4O4S
Canonical SMILES:	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)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:	ZZORFUFYDOWNEF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD761

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	802
0.1-0.2	11405
0.2-0.3	8461
0.3-0.4	7180
0.4-0.5	2635
0.5-0.6	384
0.6-0.7	23
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	0.6739	NPC315715
Remote Similarity	0.6705	NPC120070
Remote Similarity	0.663	NPC314557
Remote Similarity	0.6557	NPC278874
Remote Similarity	0.6519	NPC224632
Remote Similarity	0.6486	NPC476686
Remote Similarity	0.6486	NPC105758
Remote Similarity	0.6486	NPC476688
Remote Similarity	0.6379	NPC42483
Remote Similarity	0.6364	NPC208060
Remote Similarity	0.6335	NPC144114
Remote Similarity	0.6257	NPC164664
Remote Similarity	0.625	NPC477891
Remote Similarity	0.6221	NPC216159
Remote Similarity	0.6114	NPC222592
Remote Similarity	0.6114	NPC168486
Remote Similarity	0.6099	NPC26872
Remote Similarity	0.6075	NPC177404
Remote Similarity	0.6071	NPC75999
Remote Similarity	0.6061	NPC230805
Remote Similarity	0.6022	NPC285635
Remote Similarity	0.6009	NPC316756
Remote Similarity	0.6	NPC26850
Remote Similarity	0.5914	NPC316910
Remote Similarity	0.5885	NPC258773
Remote Similarity	0.5879	NPC114209
Remote Similarity	0.5871	NPC134079
Remote Similarity	0.5864	NPC1527
Remote Similarity	0.585	NPC74382
Remote Similarity	0.585	NPC206251
Remote Similarity	0.5848	NPC160666
Remote Similarity	0.5847	NPC314440
Remote Similarity	0.5847	NPC118135
Remote Similarity	0.5833	NPC476518
Remote Similarity	0.5821	NPC472289
Remote Similarity	0.5803	NPC14651
Remote Similarity	0.5803	NPC121658
Remote Similarity	0.5793	NPC84268
Remote Similarity	0.5787	NPC56271
Remote Similarity	0.5758	NPC161887
Remote Similarity	0.5744	NPC317054
Remote Similarity	0.5743	NPC224327
Remote Similarity	0.5742	NPC469308
Remote Similarity	0.5714	NPC187145
Remote Similarity	0.5707	NPC118511
Remote Similarity	0.5693	NPC254762
Remote Similarity	0.5692	NPC111624
Remote Similarity	0.5689	NPC315822
Remote Similarity	0.5681	NPC243850
Remote Similarity	0.5678	NPC118776
Remote Similarity	0.5671	NPC248627
Remote Similarity	0.5661	NPC469897
Remote Similarity	0.5648	NPC242923
Remote Similarity	0.5635	NPC473432
Remote Similarity	0.5622	NPC62069
Remote Similarity	0.5622	NPC84478
Remote Similarity	0.5607	NPC476140
Remote Similarity	0.5606	NPC283152
Remote Similarity	0.5604	NPC280638
Remote Similarity	0.56	NPC219963
Remote Similarity	0.56	NPC266551

Drug Structure

NPD761 OpenBabel08201723412D 24 25 0 0 0 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -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 1.7321 -1.0000 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 0.8660 -1.5000 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 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 0.8660 -2.5000 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 3.4641 -1.0000 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 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 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
DrugBank	DB06150
ChEMBL	CHEMBL62193
IUPHAR/BPS
PharmaGKB	PA165958357
KEGG Drug	D01142
PubChem CID
ChEBI	32161
CAS Number	122-11-2

Drug Properties

Molecular Weight	310.07
ALogP	-1.79
MLogP	1.79
XLogP	0.852
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	124.81
RO5 Violation	0