NPASS drugs

Drug Information

Drug ID:	NPD176
Drug Name:
Molecular Formula:	C10H11N3O2S
Canonical SMILES:	Cn1c(nnc1S(=O)(=O)C)c1ccccc1
Standard InCHI:	InChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)16(2,14)15/h3-7H,1-2H3
Standard InCHIKey:	DPGDRICHXKQXEN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD176

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	849
0.1-0.2	11237
0.2-0.3	12690
0.3-0.4	3626
0.4-0.5	2011
0.5-0.6	459
0.6-0.7	17
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	0.7086	NPC75999
Remote Similarity	0.6667	NPC317054
Remote Similarity	0.6391	NPC114209
Remote Similarity	0.6256	NPC469308
Remote Similarity	0.6229	NPC316910
Remote Similarity	0.6193	NPC300238
Remote Similarity	0.6183	NPC471609
Remote Similarity	0.6182	NPC216159
Remote Similarity	0.6161	NPC315822
Remote Similarity	0.6115	NPC182570
Remote Similarity	0.6115	NPC48564
Remote Similarity	0.6115	NPC265605
Remote Similarity	0.6092	NPC469975
Remote Similarity	0.6082	NPC285731
Remote Similarity	0.6043	NPC47596
Remote Similarity	0.6023	NPC120070
Remote Similarity	0.6012	NPC471957
Remote Similarity	0.6	NPC476566
Remote Similarity	0.5976	NPC104483
Remote Similarity	0.5966	NPC200214
Remote Similarity	0.5965	NPC42483
Remote Similarity	0.5952	NPC150259
Remote Similarity	0.5952	NPC125746
Remote Similarity	0.5941	NPC238499
Remote Similarity	0.5926	NPC476140
Remote Similarity	0.5924	NPC91958
Remote Similarity	0.5902	NPC278874
Remote Similarity	0.5901	NPC52764
Remote Similarity	0.5896	NPC204141
Remote Similarity	0.5875	NPC41174
Remote Similarity	0.5865	NPC62995
Remote Similarity	0.586	NPC297486
Remote Similarity	0.586	NPC240136
Remote Similarity	0.586	NPC471402
Remote Similarity	0.5852	NPC148592
Remote Similarity	0.5847	NPC49217
Remote Similarity	0.5843	NPC476297
Remote Similarity	0.5843	NPC476219
Remote Similarity	0.5843	NPC471322
Remote Similarity	0.5843	NPC101165
Remote Similarity	0.5838	NPC476686
Remote Similarity	0.5838	NPC476688
Remote Similarity	0.5838	NPC105758
Remote Similarity	0.5833	NPC84268
Remote Similarity	0.5833	NPC198988
Remote Similarity	0.5829	NPC315715
Remote Similarity	0.5823	NPC143603
Remote Similarity	0.5819	NPC216713
Remote Similarity	0.5819	NPC470823
Remote Similarity	0.5817	NPC27802
Remote Similarity	0.5806	NPC314557
Remote Similarity	0.5802	NPC476322
Remote Similarity	0.5802	NPC27740
Remote Similarity	0.5796	NPC148140
Remote Similarity	0.5795	NPC282531
Remote Similarity	0.5789	NPC73767
Remote Similarity	0.5789	NPC110126
Remote Similarity	0.5784	NPC164664
Remote Similarity	0.5783	NPC22079
Remote Similarity	0.5781	NPC476341
Remote Similarity	0.578	NPC477977
Remote Similarity	0.578	NPC20144
Remote Similarity	0.5776	NPC329825
Remote Similarity	0.5773	NPC472289
Remote Similarity	0.5771	NPC143872
Remote Similarity	0.5769	NPC224632
Remote Similarity	0.5769	NPC288232
Remote Similarity	0.5765	NPC84911
Remote Similarity	0.5759	NPC81561
Remote Similarity	0.5741	NPC290094
Remote Similarity	0.5723	NPC88121
Remote Similarity	0.5723	NPC277157
Remote Similarity	0.5722	NPC208060
Remote Similarity	0.5707	NPC477891
Remote Similarity	0.5706	NPC261195
Remote Similarity	0.5706	NPC29886
Remote Similarity	0.5706	NPC96102
Remote Similarity	0.5706	NPC325252
Remote Similarity	0.569	NPC190296
Remote Similarity	0.5673	NPC65408
Remote Similarity	0.5673	NPC105127
Remote Similarity	0.5665	NPC2949
Remote Similarity	0.5665	NPC469768
Remote Similarity	0.5665	NPC469784
Remote Similarity	0.5665	NPC469780
Remote Similarity	0.5665	NPC469767
Remote Similarity	0.5665	NPC469783
Remote Similarity	0.5665	NPC469779
Remote Similarity	0.5665	NPC469761
Remote Similarity	0.5665	NPC59084
Remote Similarity	0.5659	NPC474791
Remote Similarity	0.5655	NPC82295
Remote Similarity	0.5652	NPC215519
Remote Similarity	0.5644	NPC46358
Remote Similarity	0.5636	NPC202957
Remote Similarity	0.5636	NPC169625
Remote Similarity	0.5636	NPC250361
Remote Similarity	0.5632	NPC63157
Remote Similarity	0.5632	NPC469766
Remote Similarity	0.5632	NPC473868
Remote Similarity	0.5629	NPC473587
Remote Similarity	0.5629	NPC476131
Remote Similarity	0.5628	NPC470204
Remote Similarity	0.5625	NPC470440
Remote Similarity	0.5625	NPC144114
Remote Similarity	0.5625	NPC162689
Remote Similarity	0.5625	NPC54102
Remote Similarity	0.5625	NPC314372
Remote Similarity	0.5622	NPC2165
Remote Similarity	0.5622	NPC195507
Remote Similarity	0.5621	NPC164802
Remote Similarity	0.5621	NPC76540
Remote Similarity	0.5615	NPC91895
Remote Similarity	0.5614	NPC218268
Remote Similarity	0.5611	NPC281094
Remote Similarity	0.5611	NPC161108
Remote Similarity	0.5607	NPC88097
Remote Similarity	0.5604	NPC469897
Remote Similarity	0.5602	NPC265710

Drug Structure

External Identifiers

TTD	DIB016726
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	164013
ChEBI
CAS Number

Drug Properties

Molecular Weight	237.06
ALogP	-0.2074
MLogP	1.9
XLogP	2.712
HDA	5
HBD	0
Rotatable Bonds	4
TPSA	73.23
RO5 Violation	0