NPASS drugs

Drug Information

Drug ID:	NPD1259
Drug Name:	Isomazole
Molecular Formula:	C14H13N3O2S
Canonical SMILES:	COc1cc(ccc1c1nc2c([nH]1)ccnc2)S(=O)C
Standard InCHI:	InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)
Standard InCHIKey:	JQUKCPUPFALELS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1259

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	683
0.1-0.2	10667
0.2-0.3	3640
0.3-0.4	11659
0.4-0.5	2414
0.5-0.6	1455
0.6-0.7	342
0.7-0.8	30
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	0.7706	NPC469308
Intermediate Similarity	0.7583	NPC316756
Intermediate Similarity	0.758	NPC121772
Intermediate Similarity	0.7522	NPC471603
Intermediate Similarity	0.75	NPC19872
Intermediate Similarity	0.7466	NPC232727
Intermediate Similarity	0.7397	NPC39092
Intermediate Similarity	0.7342	NPC176538
Intermediate Similarity	0.7257	NPC187145
Intermediate Similarity	0.7235	NPC206251
Intermediate Similarity	0.7235	NPC74382
Intermediate Similarity	0.7222	NPC150447
Intermediate Similarity	0.7205	NPC123976
Intermediate Similarity	0.7205	NPC167860
Intermediate Similarity	0.7203	NPC130570
Intermediate Similarity	0.7202	NPC30540
Intermediate Similarity	0.7168	NPC245816
Intermediate Similarity	0.7168	NPC476138
Intermediate Similarity	0.7143	NPC153467
Intermediate Similarity	0.713	NPC267928
Intermediate Similarity	0.7123	NPC224327
Intermediate Similarity	0.7119	NPC310118
Intermediate Similarity	0.7116	NPC168486
Intermediate Similarity	0.7116	NPC222592
Intermediate Similarity	0.7095	NPC160666
Intermediate Similarity	0.7087	NPC185782
Intermediate Similarity	0.7034	NPC193267
Intermediate Similarity	0.7034	NPC213530
Intermediate Similarity	0.7014	NPC134079
Intermediate Similarity	0.7009	NPC13880
Remote Similarity	0.6996	NPC26679
Remote Similarity	0.6992	NPC41982
Remote Similarity	0.6987	NPC285558
Remote Similarity	0.6975	NPC60621
Remote Similarity	0.6971	NPC110151
Remote Similarity	0.6968	NPC472289
Remote Similarity	0.6941	NPC284678
Remote Similarity	0.694	NPC174672
Remote Similarity	0.6917	NPC122436
Remote Similarity	0.6914	NPC115595
Remote Similarity	0.691	NPC113369
Remote Similarity	0.6907	NPC470799
Remote Similarity	0.6907	NPC8022
Remote Similarity	0.6897	NPC476465
Remote Similarity	0.6894	NPC476287
Remote Similarity	0.6892	NPC296527
Remote Similarity	0.688	NPC242923
Remote Similarity	0.6872	NPC314954
Remote Similarity	0.6869	NPC476518
Remote Similarity	0.6861	NPC76748
Remote Similarity	0.6844	NPC307963
Remote Similarity	0.6844	NPC84853
Remote Similarity	0.6837	NPC14651
Remote Similarity	0.6837	NPC121658
Remote Similarity	0.683	NPC92111
Remote Similarity	0.6824	NPC287208
Remote Similarity	0.6812	NPC315957
Remote Similarity	0.68	NPC324149
Remote Similarity	0.6795	NPC174758
Remote Similarity	0.6774	NPC317054
Remote Similarity	0.6773	NPC161887
Remote Similarity	0.6773	NPC171393
Remote Similarity	0.6773	NPC295452
Remote Similarity	0.6765	NPC170114
Remote Similarity	0.675	NPC250178
Remote Similarity	0.6748	NPC260434
Remote Similarity	0.6728	NPC111624
Remote Similarity	0.6723	NPC470549
Remote Similarity	0.6721	NPC101543
Remote Similarity	0.6721	NPC469554
Remote Similarity	0.6718	NPC63109
Remote Similarity	0.6714	NPC177404
Remote Similarity	0.6713	NPC164664
Remote Similarity	0.6711	NPC251090
Remote Similarity	0.6711	NPC242209
Remote Similarity	0.6697	NPC144114
Remote Similarity	0.6696	NPC187558
Remote Similarity	0.6695	NPC470500
Remote Similarity	0.6681	NPC82548
Remote Similarity	0.668	NPC472067
Remote Similarity	0.668	NPC292958
Remote Similarity	0.668	NPC472031
Remote Similarity	0.668	NPC472066
Remote Similarity	0.668	NPC308906
Remote Similarity	0.6667	NPC24802
Remote Similarity	0.6667	NPC278874
Remote Similarity	0.6667	NPC208284
Remote Similarity	0.6637	NPC84478
Remote Similarity	0.6625	NPC274982
Remote Similarity	0.6624	NPC475070
Remote Similarity	0.6623	NPC476167
Remote Similarity	0.6622	NPC219963
Remote Similarity	0.6622	NPC266551
Remote Similarity	0.6614	NPC235685
Remote Similarity	0.6606	NPC105758
Remote Similarity	0.6606	NPC476686
Remote Similarity	0.6606	NPC476688
Remote Similarity	0.6592	NPC48938
Remote Similarity	0.6591	NPC224764
Remote Similarity	0.6588	NPC470504
Remote Similarity	0.6587	NPC101350
Remote Similarity	0.6583	NPC50511
Remote Similarity	0.6581	NPC223427
Remote Similarity	0.658	NPC192315
Remote Similarity	0.6575	NPC208060
Remote Similarity	0.6555	NPC5145
Remote Similarity	0.6555	NPC11464
Remote Similarity	0.6552	NPC18487
Remote Similarity	0.6552	NPC287437
Remote Similarity	0.6547	NPC477891
Remote Similarity	0.6545	NPC245348
Remote Similarity	0.6542	NPC282247
Remote Similarity	0.6537	NPC472068
Remote Similarity	0.6533	NPC20249
Remote Similarity	0.6532	NPC471762
Remote Similarity	0.6532	NPC42979
Remote Similarity	0.6525	NPC56271
Remote Similarity	0.6524	NPC329747
Remote Similarity	0.6518	NPC60006
Remote Similarity	0.6518	NPC176127
Remote Similarity	0.6508	NPC295228
Remote Similarity	0.6494	NPC194967
Remote Similarity	0.6481	NPC224632
Remote Similarity	0.6478	NPC106937
Remote Similarity	0.6478	NPC198673
Remote Similarity	0.6473	NPC266931
Remote Similarity	0.6466	NPC315822
Remote Similarity	0.6466	NPC66777
Remote Similarity	0.6456	NPC470164
Remote Similarity	0.6456	NPC323345
Remote Similarity	0.645	NPC131017
Remote Similarity	0.6439	NPC74619
Remote Similarity	0.6435	NPC470204
Remote Similarity	0.6432	NPC316981
Remote Similarity	0.6432	NPC26872
Remote Similarity	0.6426	NPC157931
Remote Similarity	0.6425	NPC314557
Remote Similarity	0.6423	NPC17305
Remote Similarity	0.642	NPC288349
Remote Similarity	0.642	NPC148183
Remote Similarity	0.642	NPC152768
Remote Similarity	0.6419	NPC26850
Remote Similarity	0.6406	NPC470203
Remote Similarity	0.6404	NPC46580
Remote Similarity	0.6403	NPC182222
Remote Similarity	0.6402	NPC475910
Remote Similarity	0.6402	NPC266249
Remote Similarity	0.6397	NPC77101
Remote Similarity	0.6395	NPC70956
Remote Similarity	0.6395	NPC243834
Remote Similarity	0.6388	NPC314002
Remote Similarity	0.6385	NPC91868
Remote Similarity	0.6385	NPC63971
Remote Similarity	0.6385	NPC9729
Remote Similarity	0.6383	NPC329793
Remote Similarity	0.6376	NPC230805
Remote Similarity	0.6371	NPC200836
Remote Similarity	0.6368	NPC315715
Remote Similarity	0.6368	NPC239954
Remote Similarity	0.6368	NPC282531
Remote Similarity	0.6368	NPC72211
Remote Similarity	0.6368	NPC168911
Remote Similarity	0.6364	NPC180504
Remote Similarity	0.636	NPC26543
Remote Similarity	0.636	NPC107160
Remote Similarity	0.636	NPC51854
Remote Similarity	0.636	NPC257851
Remote Similarity	0.6359	NPC25899
Remote Similarity	0.6349	NPC123839
Remote Similarity	0.6345	NPC36229
Remote Similarity	0.6345	NPC476581
Remote Similarity	0.6345	NPC16452
Remote Similarity	0.6344	NPC204717
Remote Similarity	0.6341	NPC48317
Remote Similarity	0.6339	NPC96890
Remote Similarity	0.6337	NPC469592
Remote Similarity	0.6337	NPC471080
Remote Similarity	0.6337	NPC162530
Remote Similarity	0.6336	NPC226202
Remote Similarity	0.6333	NPC116555
Remote Similarity	0.6321	NPC114209
Remote Similarity	0.6316	NPC323969
Remote Similarity	0.6309	NPC280638
Remote Similarity	0.6303	NPC475774
Remote Similarity	0.63	NPC220765
Remote Similarity	0.6299	NPC141053
Remote Similarity	0.6296	NPC202768
Remote Similarity	0.6296	NPC53069
Remote Similarity	0.6296	NPC296482
Remote Similarity	0.6296	NPC128084
Remote Similarity	0.6293	NPC99666
Remote Similarity	0.6288	NPC171171
Remote Similarity	0.6284	NPC122141
Remote Similarity	0.6282	NPC70259
Remote Similarity	0.6279	NPC148889
Remote Similarity	0.627	NPC478074
Remote Similarity	0.6267	NPC184964
Remote Similarity	0.6265	NPC470501
Remote Similarity	0.6261	NPC254762
Remote Similarity	0.6261	NPC473761

Drug Structure

NPD1259 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 0.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 21 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.07
ALogP	-0.8911
MLogP	2.34
XLogP	0.575
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	87.08
RO5 Violation	0