NPASS drugs

Drug Information

Drug ID:	NPD1890
Drug Name:
Molecular Formula:	C16H13F2NO3S2
Canonical SMILES:	Fc1ccc(c(c1)F)Sc1cc2C(=O)CCc2cc1NS(=O)(=O)C
Standard InCHI:	InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
Standard InCHIKey:	HDUWKQUHMUSICC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1890

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	280
0.1-0.2	2490
0.2-0.3	9631
0.3-0.4	14322
0.4-0.5	3886
0.5-0.6	262
0.6-0.7	18
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	0.7078	NPC130655
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6556	NPC226143
Remote Similarity	0.6528	NPC172170
Remote Similarity	0.6456	NPC477432
Remote Similarity	0.6434	NPC38262
Remote Similarity	0.6407	NPC313850
Remote Similarity	0.6194	NPC279385
Remote Similarity	0.6194	NPC179605
Remote Similarity	0.619	NPC478040
Remote Similarity	0.6188	NPC209389
Remote Similarity	0.6154	NPC103292
Remote Similarity	0.6149	NPC472245
Remote Similarity	0.6115	NPC268534
Remote Similarity	0.6101	NPC470343
Remote Similarity	0.6101	NPC472244
Remote Similarity	0.6053	NPC57051
Remote Similarity	0.6051	NPC257490
Remote Similarity	0.6	NPC476440
Remote Similarity	0.5988	NPC328590
Remote Similarity	0.5988	NPC150863
Remote Similarity	0.5951	NPC280807
Remote Similarity	0.5951	NPC314431
Remote Similarity	0.5951	NPC473417
Remote Similarity	0.5924	NPC177684
Remote Similarity	0.5924	NPC291962
Remote Similarity	0.5912	NPC39818
Remote Similarity	0.5886	NPC258531
Remote Similarity	0.5886	NPC150323
Remote Similarity	0.5886	NPC112373
Remote Similarity	0.5886	NPC161956
Remote Similarity	0.5875	NPC254698
Remote Similarity	0.5872	NPC470822
Remote Similarity	0.5864	NPC322433
Remote Similarity	0.5852	NPC322283
Remote Similarity	0.5848	NPC472241
Remote Similarity	0.5845	NPC471741
Remote Similarity	0.5845	NPC108800
Remote Similarity	0.5824	NPC472243
Remote Similarity	0.5817	NPC181390
Remote Similarity	0.5759	NPC229353
Remote Similarity	0.5756	NPC473429
Remote Similarity	0.5747	NPC472242
Remote Similarity	0.5745	NPC176858
Remote Similarity	0.5732	NPC307437
Remote Similarity	0.5732	NPC72473
Remote Similarity	0.5732	NPC58827
Remote Similarity	0.5723	NPC316746
Remote Similarity	0.5706	NPC205946
Remote Similarity	0.5704	NPC191444
Remote Similarity	0.5698	NPC471164
Remote Similarity	0.5697	NPC122235
Remote Similarity	0.5694	NPC291070
Remote Similarity	0.5694	NPC246757
Remote Similarity	0.5663	NPC194562
Remote Similarity	0.5658	NPC434
Remote Similarity	0.5644	NPC226794
Remote Similarity	0.5634	NPC113307
Remote Similarity	0.5625	NPC470579
Remote Similarity	0.561	NPC474926

Drug Structure

NPD1890 OpenBabel08211701392D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 4.0827 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 3.4641 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 3.3412 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 F 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 4.3194 2.9612 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 S 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003743
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9799453
ChEBI
CAS Number

Drug Properties

Molecular Weight	369.03
ALogP	0.5492
MLogP	2.34
XLogP	3.056
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	96.92
RO5 Violation	0