NPASS drugs

Drug Information

Drug ID:	NPD1084
Drug Name:
Molecular Formula:	C13H18N2O5S
Canonical SMILES:	O=N(=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
Standard InCHIKey:	KTDZCOWXCWUPEO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1084

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	212
0.1-0.2	3568
0.2-0.3	9751
0.3-0.4	6267
0.4-0.5	10340
0.5-0.6	714
0.6-0.7	36
0.7-0.8	2
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	0.75	NPC226914
Intermediate Similarity	0.7135	NPC473432
Remote Similarity	0.6913	NPC315632
Remote Similarity	0.6853	NPC322735
Remote Similarity	0.6774	NPC208022
Remote Similarity	0.6702	NPC111492
Remote Similarity	0.669	NPC329190
Remote Similarity	0.6645	NPC473987
Remote Similarity	0.6624	NPC297584
Remote Similarity	0.6605	NPC168750
Remote Similarity	0.6507	NPC264782
Remote Similarity	0.6467	NPC321869
Remote Similarity	0.646	NPC476475
Remote Similarity	0.6454	NPC256838
Remote Similarity	0.6442	NPC476462
Remote Similarity	0.6429	NPC40209
Remote Similarity	0.6386	NPC473769
Remote Similarity	0.6364	NPC260601
Remote Similarity	0.6348	NPC73280
Remote Similarity	0.6319	NPC44836
Remote Similarity	0.6301	NPC9336
Remote Similarity	0.6301	NPC329358
Remote Similarity	0.6279	NPC112766
Remote Similarity	0.6268	NPC311660
Remote Similarity	0.623	NPC118776
Remote Similarity	0.6182	NPC314113
Remote Similarity	0.6149	NPC70549
Remote Similarity	0.6131	NPC473874
Remote Similarity	0.6122	NPC255721
Remote Similarity	0.6099	NPC290069
Remote Similarity	0.608	NPC231862
Remote Similarity	0.607	NPC471532
Remote Similarity	0.6066	NPC220560
Remote Similarity	0.6064	NPC469830
Remote Similarity	0.6034	NPC314861
Remote Similarity	0.6032	NPC110741
Remote Similarity	0.6	NPC1527
Remote Similarity	0.6	NPC473008
Remote Similarity	0.5989	NPC306366
Remote Similarity	0.5986	NPC313918
Remote Similarity	0.5976	NPC317872
Remote Similarity	0.5968	NPC288305
Remote Similarity	0.596	NPC26524
Remote Similarity	0.5955	NPC57105
Remote Similarity	0.5944	NPC127362
Remote Similarity	0.5909	NPC315257
Remote Similarity	0.5904	NPC469829
Remote Similarity	0.5903	NPC70201
Remote Similarity	0.5902	NPC225381
Remote Similarity	0.589	NPC313466
Remote Similarity	0.5889	NPC204179
Remote Similarity	0.5876	NPC243626
Remote Similarity	0.5876	NPC230313
Remote Similarity	0.5874	NPC471531
Remote Similarity	0.5867	NPC95977
Remote Similarity	0.5852	NPC203424
Remote Similarity	0.5852	NPC206372
Remote Similarity	0.585	NPC473422
Remote Similarity	0.5847	NPC310894
Remote Similarity	0.5829	NPC219383
Remote Similarity	0.5828	NPC314473
Remote Similarity	0.5819	NPC10730
Remote Similarity	0.5819	NPC10875
Remote Similarity	0.5813	NPC471561
Remote Similarity	0.5789	NPC473007
Remote Similarity	0.5775	NPC316161
Remote Similarity	0.5774	NPC469828
Remote Similarity	0.5772	NPC76327
Remote Similarity	0.5758	NPC471953
Remote Similarity	0.5753	NPC168153
Remote Similarity	0.575	NPC328267
Remote Similarity	0.5728	NPC477827
Remote Similarity	0.5728	NPC477826
Remote Similarity	0.5724	NPC21890
Remote Similarity	0.5722	NPC285635
Remote Similarity	0.5722	NPC19023
Remote Similarity	0.5707	NPC313886
Remote Similarity	0.5706	NPC189724
Remote Similarity	0.5706	NPC83289
Remote Similarity	0.5706	NPC212850
Remote Similarity	0.5705	NPC323948
Remote Similarity	0.5694	NPC477828
Remote Similarity	0.5693	NPC125306
Remote Similarity	0.5692	NPC473004
Remote Similarity	0.5686	NPC308392
Remote Similarity	0.5684	NPC469831
Remote Similarity	0.5674	NPC320751
Remote Similarity	0.5673	NPC123761
Remote Similarity	0.5667	NPC301163
Remote Similarity	0.5665	NPC471736
Remote Similarity	0.5661	NPC70092
Remote Similarity	0.5659	NPC477825
Remote Similarity	0.5657	NPC314948
Remote Similarity	0.5647	NPC36434
Remote Similarity	0.5638	NPC42383
Remote Similarity	0.5629	NPC97811
Remote Similarity	0.5628	NPC299582
Remote Similarity	0.5622	NPC214368
Remote Similarity	0.5622	NPC470586
Remote Similarity	0.5621	NPC307682
Remote Similarity	0.5617	NPC325013
Remote Similarity	0.5614	NPC298821
Remote Similarity	0.5606	NPC470023
Remote Similarity	0.5604	NPC72291

Drug Structure

NPD1084 OpenBabel08201723592D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 O 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 -3.0000 -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 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 18 21 2 0 0 0 0 19 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001045
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4553
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.09
ALogP	-1.8186
MLogP	2.01
XLogP	3.021
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	106.92
RO5 Violation	0