NPASS drugs

Drug Information

Drug ID:	NPD759
Drug Name:	Sulfacytine
Molecular Formula:	C12H14N4O3S
Canonical SMILES:	CCn1ccc(nc1=O)NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
Standard InCHIKey:	SIBQAECNSSQUOD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD759

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	495
0.1-0.2	10515
0.2-0.3	13158
0.3-0.4	4588
0.4-0.5	1898
0.5-0.6	220
0.6-0.7	15
0.7-0.8	1
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
Intermediate Similarity	0.7477	NPC315403
Remote Similarity	0.6991	NPC43655
Remote Similarity	0.687	NPC107135
Remote Similarity	0.6641	NPC218710
Remote Similarity	0.6356	NPC297532
Remote Similarity	0.6316	NPC307456
Remote Similarity	0.6231	NPC164802
Remote Similarity	0.622	NPC474430
Remote Similarity	0.6207	NPC15839
Remote Similarity	0.6161	NPC35599
Remote Similarity	0.6154	NPC321053
Remote Similarity	0.6129	NPC317400
Remote Similarity	0.6119	NPC314141
Remote Similarity	0.6116	NPC92689
Remote Similarity	0.6027	NPC32858
Remote Similarity	0.6027	NPC194857
Remote Similarity	0.5982	NPC66775
Remote Similarity	0.5932	NPC134825
Remote Similarity	0.5929	NPC301874
Remote Similarity	0.5918	NPC207428
Remote Similarity	0.5912	NPC288232
Remote Similarity	0.5856	NPC271732
Remote Similarity	0.5854	NPC78154
Remote Similarity	0.584	NPC476483
Remote Similarity	0.5827	NPC313449
Remote Similarity	0.5827	NPC31651
Remote Similarity	0.5804	NPC328683
Remote Similarity	0.5804	NPC283130
Remote Similarity	0.5802	NPC275467
Remote Similarity	0.5766	NPC187036
Remote Similarity	0.5741	NPC84317
Remote Similarity	0.5726	NPC476160
Remote Similarity	0.5705	NPC476685
Remote Similarity	0.5705	NPC476687
Remote Similarity	0.5705	NPC476689
Remote Similarity	0.5702	NPC229477
Remote Similarity	0.5692	NPC326792
Remote Similarity	0.5682	NPC328877
Remote Similarity	0.5652	NPC296163
Remote Similarity	0.5643	NPC125416
Remote Similarity	0.5616	NPC474926
Remote Similarity	0.5615	NPC75496
Remote Similarity	0.5613	NPC2823
Remote Similarity	0.5612	NPC205652
Remote Similarity	0.561	NPC469897

Drug Structure

NPD759 OpenBabel08201723412D 23 24 0 0 0 0 0 0 0 0999 V2000 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 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 -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 0.0000 -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 1.7321 -4.0000 0.0000 O 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 -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 2 1 0 0 0 0 2 16 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 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001201
DrugBank	DB01298
ChEMBL	CHEMBL1201056
IUPHAR/BPS
PharmaGKB	PA164754808
KEGG Drug
PubChem CID	5322
ChEBI	135230
CAS Number	17784-12-2

Drug Properties

Molecular Weight	294.08
ALogP	-2.2215
MLogP	1.9
XLogP	0.493
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	113.24
RO5 Violation	0