NPASS drugs

Drug Information

Drug ID:	NPD491
Drug Name:	Sulfamerazine
Molecular Formula:	C11H12N4O2S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
Standard InCHI:	InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Standard InCHIKey:	QPPBRPIAZZHUNT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD491

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	1992
0.1-0.2	12121
0.2-0.3	12056
0.3-0.4	2112
0.4-0.5	1618
0.5-0.6	852
0.6-0.7	136
0.7-0.8	3
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	0.7485	NPC120070
Intermediate Similarity	0.7123	NPC84268
Intermediate Similarity	0.7029	NPC317054
Remote Similarity	0.6989	NPC315715
Remote Similarity	0.6982	NPC469897
Remote Similarity	0.6971	NPC314557
Remote Similarity	0.6931	NPC469308
Remote Similarity	0.6806	NPC231655
Remote Similarity	0.677	NPC216159
Remote Similarity	0.6731	NPC135488
Remote Similarity	0.6731	NPC75999
Remote Similarity	0.6727	NPC42483
Remote Similarity	0.6644	NPC473901
Remote Similarity	0.6625	NPC471322
Remote Similarity	0.6573	NPC164664
Remote Similarity	0.6571	NPC253687
Remote Similarity	0.6562	NPC282398
Remote Similarity	0.6552	NPC300238
Remote Similarity	0.6538	NPC46358
Remote Similarity	0.6529	NPC282531
Remote Similarity	0.6522	NPC101165
Remote Similarity	0.6514	NPC470204
Remote Similarity	0.6509	NPC143872
Remote Similarity	0.6494	NPC316910
Remote Similarity	0.6494	NPC11863
Remote Similarity	0.6477	NPC470203
Remote Similarity	0.6474	NPC56856
Remote Similarity	0.6456	NPC146373
Remote Similarity	0.6456	NPC166424
Remote Similarity	0.6456	NPC245244
Remote Similarity	0.6436	NPC472289
Remote Similarity	0.6392	NPC27740
Remote Similarity	0.6389	NPC83987
Remote Similarity	0.6374	NPC114209
Remote Similarity	0.6369	NPC49217
Remote Similarity	0.6347	NPC110126
Remote Similarity	0.6343	NPC476464
Remote Similarity	0.6333	NPC27802
Remote Similarity	0.6328	NPC122141
Remote Similarity	0.6325	NPC314102
Remote Similarity	0.6325	NPC84911
Remote Similarity	0.6325	NPC251722
Remote Similarity	0.6325	NPC105127
Remote Similarity	0.6323	NPC91958
Remote Similarity	0.6319	NPC256893
Remote Similarity	0.6306	NPC48564
Remote Similarity	0.6306	NPC265605
Remote Similarity	0.6306	NPC182570
Remote Similarity	0.6292	NPC224632
Remote Similarity	0.6292	NPC225018
Remote Similarity	0.6279	NPC201380
Remote Similarity	0.6279	NPC179787
Remote Similarity	0.6279	NPC471957
Remote Similarity	0.6265	NPC261195
Remote Similarity	0.6265	NPC29886
Remote Similarity	0.6265	NPC96102
Remote Similarity	0.6257	NPC204141
Remote Similarity	0.6257	NPC86288
Remote Similarity	0.625	NPC73767
Remote Similarity	0.6243	NPC278874
Remote Similarity	0.6243	NPC321911
Remote Similarity	0.6242	NPC76540
Remote Similarity	0.6235	NPC190296
Remote Similarity	0.6235	NPC89490
Remote Similarity	0.6235	NPC320863
Remote Similarity	0.6228	NPC125746
Remote Similarity	0.6221	NPC63545
Remote Similarity	0.622	NPC82295
Remote Similarity	0.6218	NPC143603
Remote Similarity	0.6213	NPC469779
Remote Similarity	0.6213	NPC469783
Remote Similarity	0.6213	NPC469780
Remote Similarity	0.6213	NPC469767
Remote Similarity	0.6213	NPC469761
Remote Similarity	0.6213	NPC469784
Remote Similarity	0.6213	NPC469768
Remote Similarity	0.6211	NPC476140
Remote Similarity	0.6196	NPC475105
Remote Similarity	0.6196	NPC475090
Remote Similarity	0.6196	NPC329896
Remote Similarity	0.6185	NPC469811
Remote Similarity	0.6183	NPC265710
Remote Similarity	0.6176	NPC469766
Remote Similarity	0.6176	NPC197068
Remote Similarity	0.6175	NPC105758
Remote Similarity	0.6175	NPC476686
Remote Similarity	0.6175	NPC476688
Remote Similarity	0.6171	NPC470233
Remote Similarity	0.6171	NPC216713
Remote Similarity	0.6171	NPC470823
Remote Similarity	0.6163	NPC314372
Remote Similarity	0.6163	NPC285731
Remote Similarity	0.6154	NPC32002
Remote Similarity	0.6154	NPC315348
Remote Similarity	0.6154	NPC316811
Remote Similarity	0.615	NPC16659
Remote Similarity	0.6139	NPC116555
Remote Similarity	0.6138	NPC213774
Remote Similarity	0.6136	NPC138842
Remote Similarity	0.6136	NPC200214
Remote Similarity	0.6135	NPC287895
Remote Similarity	0.6129	NPC473380
Remote Similarity	0.6129	NPC240088
Remote Similarity	0.6125	NPC290094
Remote Similarity	0.6124	NPC236711
Remote Similarity	0.6118	NPC279081
Remote Similarity	0.6102	NPC476297
Remote Similarity	0.6102	NPC476219
Remote Similarity	0.6095	NPC169433
Remote Similarity	0.6092	NPC470111
Remote Similarity	0.6087	NPC476322
Remote Similarity	0.6087	NPC201634
Remote Similarity	0.6077	NPC317105
Remote Similarity	0.6074	NPC471313
Remote Similarity	0.6074	NPC471311
Remote Similarity	0.6071	NPC328029
Remote Similarity	0.6069	NPC159856
Remote Similarity	0.6065	NPC143156
Remote Similarity	0.6054	NPC208060
Remote Similarity	0.6053	NPC108011
Remote Similarity	0.6051	NPC471402
Remote Similarity	0.6051	NPC297486
Remote Similarity	0.6051	NPC240136
Remote Similarity	0.6045	NPC325903
Remote Similarity	0.6044	NPC280864
Remote Similarity	0.6044	NPC17751
Remote Similarity	0.6039	NPC235843
Remote Similarity	0.6036	NPC150259
Remote Similarity	0.6034	NPC288838
Remote Similarity	0.6032	NPC307191
Remote Similarity	0.6023	NPC105818
Remote Similarity	0.6023	NPC230002
Remote Similarity	0.6023	NPC40070
Remote Similarity	0.6023	NPC53947
Remote Similarity	0.6023	NPC24678
Remote Similarity	0.6012	NPC202957
Remote Similarity	0.6012	NPC198988
Remote Similarity	0.6012	NPC169625
Remote Similarity	0.6	NPC56765
Remote Similarity	0.5987	NPC148140
Remote Similarity	0.5979	NPC164228
Remote Similarity	0.5976	NPC325252
Remote Similarity	0.5967	NPC44773
Remote Similarity	0.5967	NPC215584
Remote Similarity	0.5962	NPC130570
Remote Similarity	0.5959	NPC254762
Remote Similarity	0.5955	NPC73952
Remote Similarity	0.5955	NPC469760
Remote Similarity	0.5955	NPC469765
Remote Similarity	0.5955	NPC259644
Remote Similarity	0.5955	NPC469786
Remote Similarity	0.5955	NPC25008
Remote Similarity	0.5955	NPC469763
Remote Similarity	0.5954	NPC477977
Remote Similarity	0.5949	NPC81561
Remote Similarity	0.5947	NPC144114
Remote Similarity	0.5947	NPC477891
Remote Similarity	0.5939	NPC313823
Remote Similarity	0.5934	NPC282231
Remote Similarity	0.593	NPC59084
Remote Similarity	0.5928	NPC103119
Remote Similarity	0.5928	NPC324611
Remote Similarity	0.5922	NPC75540
Remote Similarity	0.5922	NPC70922
Remote Similarity	0.5922	NPC80597
Remote Similarity	0.5922	NPC212376
Remote Similarity	0.5922	NPC211572
Remote Similarity	0.5912	NPC474791
Remote Similarity	0.5906	NPC104049
Remote Similarity	0.5905	NPC267811
Remote Similarity	0.5904	NPC476131
Remote Similarity	0.5902	NPC90723
Remote Similarity	0.5902	NPC478184
Remote Similarity	0.5899	NPC70406
Remote Similarity	0.5896	NPC63157
Remote Similarity	0.5896	NPC473868
Remote Similarity	0.5895	NPC314281
Remote Similarity	0.5895	NPC40530
Remote Similarity	0.5886	NPC467188
Remote Similarity	0.5879	NPC279918
Remote Similarity	0.5873	NPC248454
Remote Similarity	0.5868	NPC69914
Remote Similarity	0.5868	NPC22079
Remote Similarity	0.5866	NPC141926
Remote Similarity	0.586	NPC91895
Remote Similarity	0.5856	NPC469762
Remote Similarity	0.5856	NPC129721
Remote Similarity	0.5856	NPC286427
Remote Similarity	0.5854	NPC273714
Remote Similarity	0.5851	NPC471579
Remote Similarity	0.5848	NPC65408
Remote Similarity	0.5845	NPC315403
Remote Similarity	0.5843	NPC148592
Remote Similarity	0.5839	NPC215519
Remote Similarity	0.5838	NPC160105
Remote Similarity	0.5838	NPC474561
Remote Similarity	0.5838	NPC49954
Remote Similarity	0.5838	NPC2949
Remote Similarity	0.5838	NPC115611
Remote Similarity	0.5837	NPC282247

Drug Structure

NPD491 OpenBabel08201723202D 21 22 0 0 0 0 0 0 0 0999 V2000 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 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 17 18 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001240
DrugBank	DB01581
ChEMBL	CHEMBL438
IUPHAR/BPS
PharmaGKB	PA164776842
KEGG Drug
PubChem CID	5325
ChEBI	102130
CAS Number	127-79-7

Drug Properties

Molecular Weight	264.07
ALogP	-1.2469
MLogP	1.9
XLogP	1.237
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	106.35
RO5 Violation	0