NPASS drugs

Drug Information

Drug ID:	NPD494
Drug Name:	Sulfameter
Molecular Formula:	C11H12N4O3S
Canonical SMILES:	COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Standard InCHIKey:	GPTONYMQFTZPKC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD494

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	822
0.1-0.2	11437
0.2-0.3	13127
0.3-0.4	2709
0.4-0.5	1961
0.5-0.6	819
0.6-0.7	15
0.7-0.8	0
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
Remote Similarity	0.6836	NPC120070
Remote Similarity	0.6508	NPC315715
Remote Similarity	0.6489	NPC314557
Remote Similarity	0.6438	NPC84268
Remote Similarity	0.6393	NPC469897
Remote Similarity	0.6327	NPC316756
Remote Similarity	0.6283	NPC317054
Remote Similarity	0.6244	NPC469308
Remote Similarity	0.6236	NPC42483
Remote Similarity	0.6127	NPC471322
Remote Similarity	0.6126	NPC164664
Remote Similarity	0.6118	NPC135488
Remote Similarity	0.6021	NPC49217
Remote Similarity	0.602	NPC472289
Remote Similarity	0.6012	NPC473901
Remote Similarity	0.5989	NPC216159
Remote Similarity	0.5978	NPC282531
Remote Similarity	0.5977	NPC282398
Remote Similarity	0.596	NPC161887
Remote Similarity	0.595	NPC20249
Remote Similarity	0.5943	NPC101165
Remote Similarity	0.5941	NPC230805
Remote Similarity	0.5939	NPC30540
Remote Similarity	0.5938	NPC231655
Remote Similarity	0.593	NPC75999
Remote Similarity	0.5922	NPC104049
Remote Similarity	0.5893	NPC11863
Remote Similarity	0.5882	NPC56856
Remote Similarity	0.5872	NPC146373
Remote Similarity	0.5872	NPC245244
Remote Similarity	0.5872	NPC166424
Remote Similarity	0.587	NPC220523
Remote Similarity	0.5864	NPC224632
Remote Similarity	0.5864	NPC253687
Remote Similarity	0.5862	NPC89490
Remote Similarity	0.5852	NPC256893
Remote Similarity	0.5852	NPC174421
Remote Similarity	0.5842	NPC300238
Remote Similarity	0.5833	NPC134079
Remote Similarity	0.583	NPC130570
Remote Similarity	0.5829	NPC329896
Remote Similarity	0.5829	NPC475090
Remote Similarity	0.5829	NPC475105
Remote Similarity	0.5825	NPC278874
Remote Similarity	0.5814	NPC27740
Remote Similarity	0.5813	NPC74382
Remote Similarity	0.5813	NPC206251
Remote Similarity	0.5812	NPC470204
Remote Similarity	0.581	NPC19872
Remote Similarity	0.581	NPC328029
Remote Similarity	0.58	NPC266551
Remote Similarity	0.58	NPC219963
Remote Similarity	0.58	NPC144114
Remote Similarity	0.5795	NPC476518
Remote Similarity	0.5789	NPC316910
Remote Similarity	0.5784	NPC143872
Remote Similarity	0.5781	NPC470203
Remote Similarity	0.5767	NPC116555
Remote Similarity	0.5765	NPC476688
Remote Similarity	0.5765	NPC476686
Remote Similarity	0.5765	NPC105758
Remote Similarity	0.5765	NPC121658
Remote Similarity	0.5765	NPC14651
Remote Similarity	0.5759	NPC83987
Remote Similarity	0.5758	NPC224764
Remote Similarity	0.5756	NPC46358
Remote Similarity	0.5749	NPC226202
Remote Similarity	0.5743	NPC284559
Remote Similarity	0.5742	NPC267928
Remote Similarity	0.574	NPC91958
Remote Similarity	0.5732	NPC27802
Remote Similarity	0.5731	NPC48564
Remote Similarity	0.5731	NPC182570
Remote Similarity	0.5731	NPC265605
Remote Similarity	0.5714	NPC471311
Remote Similarity	0.5714	NPC471313
Remote Similarity	0.5707	NPC190296
Remote Similarity	0.5707	NPC224327
Remote Similarity	0.57	NPC42979
Remote Similarity	0.57	NPC265710
Remote Similarity	0.5685	NPC470498
Remote Similarity	0.5683	NPC318935
Remote Similarity	0.5672	NPC16659
Remote Similarity	0.5668	NPC114209
Remote Similarity	0.5668	NPC471957
Remote Similarity	0.5662	NPC471603
Remote Similarity	0.5661	NPC469975
Remote Similarity	0.566	NPC39092
Remote Similarity	0.5659	NPC254762
Remote Similarity	0.5657	NPC208060
Remote Similarity	0.5657	NPC111624
Remote Similarity	0.5654	NPC245816
Remote Similarity	0.5654	NPC476138
Remote Similarity	0.5654	NPC476464
Remote Similarity	0.5652	NPC197068
Remote Similarity	0.565	NPC240088
Remote Similarity	0.565	NPC473380
Remote Similarity	0.5648	NPC122141
Remote Similarity	0.5648	NPC25899
Remote Similarity	0.5647	NPC143603
Remote Similarity	0.5645	NPC285731
Remote Similarity	0.5645	NPC314372
Remote Similarity	0.5644	NPC76540
Remote Similarity	0.5635	NPC314940
Remote Similarity	0.5635	NPC473764
Remote Similarity	0.5628	NPC110126
Remote Similarity	0.5625	NPC56271
Remote Similarity	0.5625	NPC213914
Remote Similarity	0.5622	NPC12649
Remote Similarity	0.5619	NPC225018
Remote Similarity	0.5614	NPC107160
Remote Similarity	0.5613	NPC187558
Remote Similarity	0.5612	NPC168702
Remote Similarity	0.5612	NPC125659
Remote Similarity	0.5609	NPC160666
Remote Similarity	0.5604	NPC105127
Remote Similarity	0.5604	NPC314102
Remote Similarity	0.5604	NPC251722
Remote Similarity	0.5604	NPC84911
Remote Similarity	0.5602	NPC477815
Remote Similarity	0.5602	NPC209362

Drug Structure

NPD494 OpenBabel08201723202D 22 23 0 0 0 0 0 0 0 0999 V2000 4.3301 2.5000 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 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 2.5981 2.5000 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 3.4641 3.0000 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 18 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 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 20 1 0 0 0 0 12 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	280.06
ALogP	-1.7382
MLogP	1.79
XLogP	0.296
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	115.58
RO5 Violation	0