NPASS drugs

Drug Information

Drug ID:	NPD758
Drug Name:	Sulfamethazine
Molecular Formula:	C12H14N4O2S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
Standard InCHI:	InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
Standard InCHIKey:	ASWVTGNCAZCNNR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD758

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	1904
0.1-0.2	11332
0.2-0.3	12879
0.3-0.4	2368
0.4-0.5	1825
0.5-0.6	536
0.6-0.7	40
0.7-0.8	6
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	0.7349	NPC315715
Intermediate Similarity	0.7342	NPC120070
Intermediate Similarity	0.7333	NPC314557
Intermediate Similarity	0.7152	NPC216159
Intermediate Similarity	0.7123	NPC75999
Intermediate Similarity	0.7097	NPC42483
Remote Similarity	0.6829	NPC316910
Remote Similarity	0.6708	NPC114209
Remote Similarity	0.6607	NPC224632
Remote Similarity	0.6556	NPC476140
Remote Similarity	0.655	NPC278874
Remote Similarity	0.6519	NPC213774
Remote Similarity	0.6474	NPC105758
Remote Similarity	0.6474	NPC476688
Remote Similarity	0.6474	NPC476686
Remote Similarity	0.6414	NPC143156
Remote Similarity	0.64	NPC317054
Remote Similarity	0.637	NPC84268
Remote Similarity	0.6358	NPC320863
Remote Similarity	0.6349	NPC469308
Remote Similarity	0.6343	NPC208060
Remote Similarity	0.6336	NPC315403
Remote Similarity	0.6331	NPC469897
Remote Similarity	0.6327	NPC148140
Remote Similarity	0.6322	NPC164664
Remote Similarity	0.6294	NPC300238
Remote Similarity	0.6284	NPC81561
Remote Similarity	0.628	NPC204141
Remote Similarity	0.6222	NPC477891
Remote Similarity	0.6222	NPC144114
Remote Similarity	0.6199	NPC474791
Remote Similarity	0.6169	NPC273714
Remote Similarity	0.6164	NPC314141
Remote Similarity	0.6159	NPC215519
Remote Similarity	0.6149	NPC125746
Remote Similarity	0.6133	NPC162689
Remote Similarity	0.6133	NPC54102
Remote Similarity	0.6078	NPC41174
Remote Similarity	0.6042	NPC231655
Remote Similarity	0.6037	NPC284635
Remote Similarity	0.6026	NPC135488
Remote Similarity	0.6026	NPC151779
Remote Similarity	0.6025	NPC198988
Remote Similarity	0.6023	NPC476297
Remote Similarity	0.6023	NPC476219
Remote Similarity	0.6	NPC122718
Remote Similarity	0.5988	NPC325252
Remote Similarity	0.5987	NPC321053
Remote Similarity	0.5976	NPC282531
Remote Similarity	0.5975	NPC22079
Remote Similarity	0.5962	NPC69277
Remote Similarity	0.5943	NPC253687
Remote Similarity	0.5941	NPC148592
Remote Similarity	0.594	NPC43655
Remote Similarity	0.5939	NPC59084
Remote Similarity	0.5939	NPC115611
Remote Similarity	0.5938	NPC471322
Remote Similarity	0.5936	NPC230805
Remote Similarity	0.5924	NPC250361
Remote Similarity	0.5912	NPC473587
Remote Similarity	0.5906	NPC473901
Remote Similarity	0.5904	NPC473868
Remote Similarity	0.5904	NPC63157
Remote Similarity	0.5904	NPC88121
Remote Similarity	0.5886	NPC470204
Remote Similarity	0.5875	NPC475428
Remote Similarity	0.5875	NPC282398
Remote Similarity	0.5872	NPC161108
Remote Similarity	0.5858	NPC143872
Remote Similarity	0.5852	NPC107135
Remote Similarity	0.5852	NPC470203
Remote Similarity	0.5851	NPC472289
Remote Similarity	0.5849	NPC287895
Remote Similarity	0.5849	NPC473762
Remote Similarity	0.5843	NPC2949
Remote Similarity	0.5839	NPC179365
Remote Similarity	0.5839	NPC101165
Remote Similarity	0.5839	NPC475450
Remote Similarity	0.5833	NPC46358
Remote Similarity	0.5819	NPC247987
Remote Similarity	0.5804	NPC474430
Remote Similarity	0.5799	NPC470440
Remote Similarity	0.5784	NPC47596
Remote Similarity	0.5783	NPC88097
Remote Similarity	0.5779	NPC11863
Remote Similarity	0.5775	NPC476341
Remote Similarity	0.5769	NPC56856
Remote Similarity	0.5764	NPC328877
Remote Similarity	0.5762	NPC218710
Remote Similarity	0.5759	NPC245244
Remote Similarity	0.5759	NPC166424
Remote Similarity	0.5759	NPC146373
Remote Similarity	0.5754	NPC49217
Remote Similarity	0.5753	NPC471609
Remote Similarity	0.5745	NPC317642
Remote Similarity	0.574	NPC242556
Remote Similarity	0.5731	NPC21605
Remote Similarity	0.5714	NPC476464
Remote Similarity	0.5714	NPC254762
Remote Similarity	0.5706	NPC473930
Remote Similarity	0.5706	NPC122141
Remote Similarity	0.5698	NPC118135
Remote Similarity	0.5698	NPC314440
Remote Similarity	0.5696	NPC27740
Remote Similarity	0.569	NPC232798
Remote Similarity	0.5689	NPC110126
Remote Similarity	0.5689	NPC104483
Remote Similarity	0.5674	NPC225018
Remote Similarity	0.5663	NPC251722
Remote Similarity	0.5663	NPC105127
Remote Similarity	0.5663	NPC84911
Remote Similarity	0.5663	NPC314102
Remote Similarity	0.5644	NPC256893
Remote Similarity	0.564	NPC471957
Remote Similarity	0.564	NPC201380
Remote Similarity	0.564	NPC179787
Remote Similarity	0.5625	NPC83987
Remote Similarity	0.5621	NPC125416
Remote Similarity	0.5614	NPC86288
Remote Similarity	0.5613	NPC91958
Remote Similarity	0.5608	NPC302790
Remote Similarity	0.5607	NPC124005
Remote Similarity	0.5607	NPC321911
Remote Similarity	0.5607	NPC37548
Remote Similarity	0.5605	NPC265605
Remote Similarity	0.5605	NPC48564
Remote Similarity	0.5605	NPC182570
Remote Similarity	0.5602	NPC29886
Remote Similarity	0.5602	NPC261195
Remote Similarity	0.5602	NPC218268
Remote Similarity	0.5602	NPC96102
Remote Similarity	0.56	NPC27802

Drug Structure

NPD758 OpenBabel08201723412D 22 23 0 0 0 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 0.8660 1.5000 0.0000 C 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 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 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 -0.0000 -1.0000 0.0000 O 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 0.0000 0.0000 S 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 -4.5000 -0.8660 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 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001241
DrugBank	DB01582
ChEMBL	CHEMBL446
IUPHAR/BPS
PharmaGKB	PA451542
KEGG Drug
PubChem CID	5327
ChEBI	102265
CAS Number	57-68-1

Drug Properties

Molecular Weight	278.08
ALogP	-0.8074
MLogP	2.01
XLogP	1.734
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	106.35
RO5 Violation	0