NPASS drugs

Drug Information

Drug ID:	NPD3350
Drug Name:	Oxacillin Sodium
Molecular Formula:	C19H19N3O5S.Na
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C(c1c(C)onc1c1ccccc1)[O-].[Na+]
Standard InCHI:	InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1
Standard InCHIKey:	VDUVBBMAXXHEQP-SLINCCQESA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3350

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	242
0.1-0.2	1815
0.2-0.3	9077
0.3-0.4	6369
0.4-0.5	10632
0.5-0.6	2560
0.6-0.7	194
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 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
Intermediate Similarity	0.7117	NPC478141
Remote Similarity	0.6919	NPC315388
Remote Similarity	0.6791	NPC468984
Remote Similarity	0.6754	NPC13470
Remote Similarity	0.6736	NPC264400
Remote Similarity	0.6724	NPC477516
Remote Similarity	0.6683	NPC189116
Remote Similarity	0.6667	NPC194740
Remote Similarity	0.6624	NPC477585
Remote Similarity	0.6624	NPC477590
Remote Similarity	0.6624	NPC477588
Remote Similarity	0.6624	NPC477586
Remote Similarity	0.6584	NPC315893
Remote Similarity	0.6584	NPC316110
Remote Similarity	0.6584	NPC313587
Remote Similarity	0.6577	NPC475350
Remote Similarity	0.6577	NPC145178
Remote Similarity	0.6577	NPC14877
Remote Similarity	0.656	NPC471944
Remote Similarity	0.654	NPC477589
Remote Similarity	0.654	NPC477587
Remote Similarity	0.6511	NPC475196
Remote Similarity	0.6489	NPC251036
Remote Similarity	0.6463	NPC475609
Remote Similarity	0.6404	NPC322064
Remote Similarity	0.6392	NPC128237
Remote Similarity	0.6392	NPC83790
Remote Similarity	0.6385	NPC329731
Remote Similarity	0.6348	NPC303658
Remote Similarity	0.6333	NPC39822
Remote Similarity	0.6323	NPC472259
Remote Similarity	0.6321	NPC302235
Remote Similarity	0.632	NPC313804
Remote Similarity	0.632	NPC315804
Remote Similarity	0.632	NPC269270
Remote Similarity	0.6308	NPC4910
Remote Similarity	0.6305	NPC133470
Remote Similarity	0.6305	NPC289776
Remote Similarity	0.6305	NPC191863
Remote Similarity	0.6293	NPC14686
Remote Similarity	0.629	NPC153400
Remote Similarity	0.6282	NPC314633
Remote Similarity	0.6278	NPC75498
Remote Similarity	0.6271	NPC186351
Remote Similarity	0.6267	NPC165538
Remote Similarity	0.6261	NPC14288
Remote Similarity	0.6256	NPC472540
Remote Similarity	0.6256	NPC472539
Remote Similarity	0.6256	NPC470787
Remote Similarity	0.625	NPC122427
Remote Similarity	0.6245	NPC74562
Remote Similarity	0.6245	NPC151781
Remote Similarity	0.6245	NPC316181
Remote Similarity	0.6234	NPC79386
Remote Similarity	0.6229	NPC24370
Remote Similarity	0.6229	NPC214142
Remote Similarity	0.6229	NPC319232
Remote Similarity	0.6227	NPC472541
Remote Similarity	0.6227	NPC472542
Remote Similarity	0.6221	NPC117244
Remote Similarity	0.6221	NPC473763
Remote Similarity	0.6218	NPC322135
Remote Similarity	0.6215	NPC282103
Remote Similarity	0.621	NPC184933
Remote Similarity	0.621	NPC59827
Remote Similarity	0.6208	NPC220852
Remote Similarity	0.6208	NPC284888
Remote Similarity	0.6205	NPC317572
Remote Similarity	0.6205	NPC143325
Remote Similarity	0.6205	NPC295548
Remote Similarity	0.6203	NPC315411
Remote Similarity	0.6203	NPC261251
Remote Similarity	0.6203	NPC118559
Remote Similarity	0.6203	NPC124920
Remote Similarity	0.6203	NPC34580
Remote Similarity	0.6203	NPC304307
Remote Similarity	0.6199	NPC474916
Remote Similarity	0.6199	NPC472284
Remote Similarity	0.6198	NPC184680
Remote Similarity	0.6195	NPC270918
Remote Similarity	0.6195	NPC471155
Remote Similarity	0.6193	NPC56170
Remote Similarity	0.6188	NPC98864
Remote Similarity	0.6182	NPC472116
Remote Similarity	0.6176	NPC100547
Remote Similarity	0.6175	NPC329961
Remote Similarity	0.6174	NPC207866
Remote Similarity	0.6173	NPC470785
Remote Similarity	0.6173	NPC470784
Remote Similarity	0.6173	NPC474183
Remote Similarity	0.6172	NPC314056
Remote Similarity	0.6168	NPC470003
Remote Similarity	0.6167	NPC196718
Remote Similarity	0.6167	NPC270241
Remote Similarity	0.6164	NPC244425
Remote Similarity	0.6164	NPC15384
Remote Similarity	0.6162	NPC254798
Remote Similarity	0.6157	NPC315061
Remote Similarity	0.6157	NPC238242
Remote Similarity	0.6154	NPC128115
Remote Similarity	0.6151	NPC223409
Remote Similarity	0.6151	NPC95240
Remote Similarity	0.615	NPC225400
Remote Similarity	0.615	NPC202198
Remote Similarity	0.615	NPC246303
Remote Similarity	0.6147	NPC477979
Remote Similarity	0.6143	NPC470548
Remote Similarity	0.6135	NPC244543
Remote Similarity	0.6133	NPC476098
Remote Similarity	0.6132	NPC184225
Remote Similarity	0.6132	NPC285343
Remote Similarity	0.613	NPC110182
Remote Similarity	0.6126	NPC477527
Remote Similarity	0.6126	NPC248782
Remote Similarity	0.6123	NPC470786
Remote Similarity	0.6123	NPC472538
Remote Similarity	0.612	NPC181081
Remote Similarity	0.6119	NPC204970
Remote Similarity	0.6114	NPC475607
Remote Similarity	0.6103	NPC91179
Remote Similarity	0.6102	NPC220851
Remote Similarity	0.6101	NPC144381
Remote Similarity	0.61	NPC102593
Remote Similarity	0.61	NPC321592
Remote Similarity	0.61	NPC478013
Remote Similarity	0.61	NPC54803
Remote Similarity	0.6098	NPC27904
Remote Similarity	0.6094	NPC305984
Remote Similarity	0.6089	NPC57398
Remote Similarity	0.6085	NPC272174
Remote Similarity	0.6085	NPC474081
Remote Similarity	0.6085	NPC323969
Remote Similarity	0.6083	NPC473815
Remote Similarity	0.6083	NPC326363
Remote Similarity	0.6079	NPC472287
Remote Similarity	0.6079	NPC472286
Remote Similarity	0.6078	NPC314817
Remote Similarity	0.6078	NPC316297
Remote Similarity	0.6078	NPC66191
Remote Similarity	0.6076	NPC229893
Remote Similarity	0.6075	NPC270301
Remote Similarity	0.6074	NPC323198
Remote Similarity	0.6074	NPC323752
Remote Similarity	0.6074	NPC63279
Remote Similarity	0.6073	NPC477526
Remote Similarity	0.607	NPC262166
Remote Similarity	0.6068	NPC476231
Remote Similarity	0.6066	NPC317362
Remote Similarity	0.6066	NPC318930
Remote Similarity	0.6066	NPC28945
Remote Similarity	0.6066	NPC475594
Remote Similarity	0.6061	NPC16188
Remote Similarity	0.6059	NPC474896
Remote Similarity	0.6056	NPC475761
Remote Similarity	0.6055	NPC221873
Remote Similarity	0.6054	NPC306376
Remote Similarity	0.6052	NPC470002
Remote Similarity	0.6052	NPC470001
Remote Similarity	0.6049	NPC33064
Remote Similarity	0.6049	NPC297642
Remote Similarity	0.6049	NPC182222
Remote Similarity	0.6049	NPC245055
Remote Similarity	0.6047	NPC167763
Remote Similarity	0.6047	NPC470903
Remote Similarity	0.6047	NPC243058
Remote Similarity	0.6047	NPC470112
Remote Similarity	0.6041	NPC471680
Remote Similarity	0.6039	NPC472923
Remote Similarity	0.6037	NPC150308
Remote Similarity	0.6035	NPC257511
Remote Similarity	0.6034	NPC31097
Remote Similarity	0.6028	NPC153554
Remote Similarity	0.6027	NPC471195
Remote Similarity	0.6027	NPC471196
Remote Similarity	0.6027	NPC174629
Remote Similarity	0.6027	NPC293917
Remote Similarity	0.6026	NPC27041
Remote Similarity	0.602	NPC233702
Remote Similarity	0.6019	NPC322644
Remote Similarity	0.6019	NPC241794
Remote Similarity	0.6019	NPC203635
Remote Similarity	0.6018	NPC295898
Remote Similarity	0.601	NPC470822
Remote Similarity	0.6009	NPC90229
Remote Similarity	0.6009	NPC478157
Remote Similarity	0.6009	NPC277350
Remote Similarity	0.6009	NPC278434
Remote Similarity	0.6008	NPC478012
Remote Similarity	0.6008	NPC316224
Remote Similarity	0.6008	NPC141053
Remote Similarity	0.6008	NPC478011
Remote Similarity	0.6	NPC161801
Remote Similarity	0.6	NPC478158
Remote Similarity	0.6	NPC129909
Remote Similarity	0.6	NPC61038
Remote Similarity	0.5992	NPC148889
Remote Similarity	0.5991	NPC326407
Remote Similarity	0.5991	NPC317725
Remote Similarity	0.5991	NPC96016
Remote Similarity	0.5991	NPC294693

Drug Structure

NPD3350 OpenBabel08211703112D 30 32 0 0 1 0 0 0 0 0999 V2000 4.8359 -6.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2330 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -3.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3237 -3.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -4.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -5.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -4.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -3.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1942 -1.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1763 -4.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -2.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2431 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -4.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -5.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -3.3872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7961 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -6.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -1.9538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -0.4477 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.7079 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 6 0 0 0 14 18 1 1 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 3 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 22 1 0 0 0 0 17 28 1 6 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 21 27 1 0 0 0 0 26 30 1 0 0 0 0 M CHG 2 23 -1 29 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	400.10
ALogP	-0.3459
MLogP	2.56
XLogP	3.083
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	144.36
RO5 Violation	0