NPASS drugs

Drug Information

Drug ID:	NPD503
Drug Name:	Polythiazide
Molecular Formula:	C11H13ClF3N3O4S3
Canonical SMILES:	CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N
Standard InCHI:	InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
Standard InCHIKey:	CYLWJCABXYDINA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD503

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	1816
0.1-0.2	12538
0.2-0.3	12472
0.3-0.4	3519
0.4-0.5	515
0.5-0.6	27
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8955	NPC321053
Remote Similarity	0.6197	NPC328877
Remote Similarity	0.6133	NPC125416
Remote Similarity	0.5956	NPC315403
Remote Similarity	0.5855	NPC218710
Remote Similarity	0.5741	NPC473417
Remote Similarity	0.5652	NPC297532

Drug Structure

NPD503 OpenBabel08201723202D 28 29 0 0 1 0 0 0 0 0999 V2000 4.5000 2.5981 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 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 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 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 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 F 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 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 S 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 3.0000 1.7321 0.0000 S 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 -0.8660 1.5000 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 1 18 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000751
DrugBank	DB01324
ChEMBL	CHEMBL1587
IUPHAR/BPS	7274
PharmaGKB	PA164748763
KEGG Drug	D00657
PubChem CID	4870
ChEBI	8327
CAS Number	346-18-9

Drug Properties

Molecular Weight	438.97
ALogP	0.3973
MLogP	1.13
XLogP	1.409
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	151.63
RO5 Violation	0