NPASS drugs

Drug Information

Drug ID:	NPD222
Drug Name:	Tazobactam
Molecular Formula:	C10H12N4O5S
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1
Standard InCHI:	InChI=1S/C10H12N4O5S/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)/t7-,8+,10+/m1/s1
Standard InCHIKey:	LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD222

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	177
0.1-0.2	24048
0.2-0.3	4838
0.3-0.4	1662
0.4-0.5	155
0.5-0.6	10
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	0.5833	NPC137705
Remote Similarity	0.5743	NPC275393
Remote Similarity	0.5724	NPC145047
Remote Similarity	0.5724	NPC86490
Remote Similarity	0.5659	NPC117829

Drug Structure

NPD222 OpenBabel08201723122D 21 23 0 0 1 0 0 0 0 0999 V2000 3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8536 -0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -2.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -1.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.9543 0.0000 H 0 0 0 0 0 0 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 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000926
DrugBank	DB01606
ChEMBL	CHEMBL404
IUPHAR/BPS
PharmaGKB	PA164764504
KEGG Drug	D00660
PubChem CID	123630
ChEBI	9421
CAS Number	89786-04-9

Drug Properties

Molecular Weight	300.05
ALogP	-1.1105
MLogP	1.46
XLogP	-2.034
HDA	9
HBD	1
Rotatable Bonds	5
TPSA	130.84
RO5 Violation	0