NPASS drugs

Drug Information

Drug ID:	NPD221
Drug Name:	Tazobactam Sodium
Molecular Formula:	C10H12N4O5S.Na
Canonical SMILES:	[O-]C(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1.[Na+]
Standard InCHI:	InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1
Standard InCHIKey:	RFMIKMMOLPNEDG-QVUDESDKSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD221

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	395
0.1-0.2	24651
0.2-0.3	4384
0.3-0.4	1343
0.4-0.5	109
0.5-0.6	8
0.6-0.7	0
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	0.5862	NPC275393
Remote Similarity	0.5625	NPC137705

Drug Structure

NPD221 OpenBabel08201723122D 21 22 0 0 1 0 0 0 0 0999 V2000 4.6120 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -4.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1582 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4672 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 -3.0032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0607 -3.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -2.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -3.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9503 -4.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -4.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -1.9694 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 4 1 6 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 1 1 1 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 17 -1 21 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.05
ALogP	-1.7883
MLogP	1.46
XLogP	-2.515
HDA	9
HBD	0
Rotatable Bonds	5
TPSA	133.67
RO5 Violation	0