NPASS drugs

Drug Information

Drug ID:	NPD512
Drug Name:	Sulfisoxazole
Molecular Formula:	C11H13N3O3S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
Standard InCHI:	InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
Standard InCHIKey:	NHUHCSRWZMLRLA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD512

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	319
0.1-0.2	6954
0.2-0.3	6580
0.3-0.4	13251
0.4-0.5	3385
0.5-0.6	400
0.6-0.7	1
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	0.6114	NPC264400
Remote Similarity	0.5856	NPC316910
Remote Similarity	0.5845	NPC315403
Remote Similarity	0.5665	NPC181527
Remote Similarity	0.5647	NPC130655
Remote Similarity	0.5636	NPC226794
Remote Similarity	0.5635	NPC238242
Remote Similarity	0.5625	NPC277157
Remote Similarity	0.5607	NPC159722

Drug Structure

NPD512 OpenBabel08201723202D 21 22 0 0 0 0 0 0 0 0999 V2000 1.9875 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -1.7319 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 1.7796 -1.0933 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 -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 1.9487 -2.7024 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 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 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 13 17 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	DAP001203
DrugBank	DB00263
ChEMBL	CHEMBL453
IUPHAR/BPS
PharmaGKB	PA164748964
KEGG Drug	D00450
PubChem CID	5344
ChEBI	102484
CAS Number	127-69-5

Drug Properties

Molecular Weight	267.07
ALogP	-0.759
MLogP	1.9
XLogP	1.458
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	106.6
RO5 Violation	0