NPASS drugs

Drug Information

Drug ID:	NPD9547
Drug Name:	Methyclothiazide
Molecular Formula:	C9H11Cl2N3O4S2
Canonical SMILES:	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
Standard InCHI:	InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
Standard InCHIKey:	CESYKOGBSMNBPD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9547

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	1699
0.1-0.2	11883
0.2-0.3	12929
0.3-0.4	3706
0.4-0.5	638
0.5-0.6	30
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9302	NPC321053
Remote Similarity	0.6458	NPC125416
Remote Similarity	0.6183	NPC315403
Remote Similarity	0.6071	NPC328877
Remote Similarity	0.6054	NPC218710
Remote Similarity	0.5789	NPC43655
Remote Similarity	0.5746	NPC297532
Remote Similarity	0.5725	NPC134825
Remote Similarity	0.5704	NPC107135

Drug Structure

NPD9547 OpenBabel08211713452D 23 24 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 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 6.0000 -0.0000 0.0000 Cl 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 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 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 14 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000746
DrugBank	DB00232
ChEMBL	CHEMBL1577
IUPHAR/BPS	7235
PharmaGKB	PA164748094
KEGG Drug	D00656
PubChem CID	4121
ChEBI	6847
CAS Number	135-07-9

Drug Properties

Molecular Weight	358.96
ALogP	-0.5587
MLogP	1.24
XLogP	-0.222
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	126.33
RO5 Violation	0