NPASS drugs

Drug Information

Drug ID:	NPD2087
Drug Name:	Ampicillin Sodium
Molecular Formula:	C16H19N3O4S.Na
Canonical SMILES:	N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[O-])c1ccccc1.[Na+]
Standard InCHI:	"InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1"
Standard InCHIKey:	KLOHDWPABZXLGI-YWUHCJSESA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2087

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	83557
0.1-0.2	124774
0.2-0.3	3373
0.3-0.4	19
0.4-0.5	11
0.5-0.6	2
0.6-0.7	3
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7049	NPC468984
Remote Similarity	0.6833	NPC485035
Remote Similarity	0.6833	NPC469134
Remote Similarity	0.6557	NPC330588
Remote Similarity	0.5938	NPC90478
Remote Similarity	0.5821	NPC206980

Drug Structure

NPD2087 OpenBabel08211701392D 28 29 0 0 1 0 0 0 0 0999 V2000 0.5000 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -3.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -5.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9538 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5779 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6448 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -5.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -2.9856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6120 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.3807 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.7333 -6.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -5.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 1 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 1 0 0 0 11 15 1 6 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 18 2 3 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 14 24 1 1 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 20 -1 25 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.1
ALogP	-1.5383
MLogP	2.34
XLogP	-0.545
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	144.35
RO5 Violation	0