NPASS drugs

Drug Information

Drug ID:	NPD513
Drug Name:	Sulfamoxole
Molecular Formula:	C11H13N3O3S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C
Standard InCHI:	InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
Standard InCHIKey:	CYFLXLSBHQBMFT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD513

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	423
0.1-0.2	11314
0.2-0.3	12370
0.3-0.4	3944
0.4-0.5	2411
0.5-0.6	424
0.6-0.7	4
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	0.631	NPC315715
Remote Similarity	0.631	NPC286195
Remote Similarity	0.629	NPC314557
Remote Similarity	0.6023	NPC42483
Remote Similarity	0.59	NPC469961
Remote Similarity	0.5882	NPC220408
Remote Similarity	0.5862	NPC216159
Remote Similarity	0.5838	NPC316910
Remote Similarity	0.5799	NPC75999
Remote Similarity	0.5765	NPC47596
Remote Similarity	0.5668	NPC299594
Remote Similarity	0.5654	NPC470509
Remote Similarity	0.5608	NPC315403

Drug Structure

NPD513 OpenBabel08201723202D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4432 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 3.6160 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 0.8660 1.5000 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 1.7796 1.0933 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 0.9706 2.4945 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 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 18 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08798
ChEMBL	CHEMBL2105399
IUPHAR/BPS
PharmaGKB	PA165958417
KEGG Drug	D02516
PubChem CID
ChEBI	55548
CAS Number	729-99-7

Drug Properties

Molecular Weight	267.07
ALogP	-0.9615
MLogP	1.9
XLogP	1.352
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	106.6
RO5 Violation	0