NPASS drugs

Drug Information

Drug ID:	NPD2298
Drug Name:
Molecular Formula:	C17H12BrFO2S2
Canonical SMILES:	Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br
Standard InCHI:	InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
Standard InCHIKey:	AJFTZWGGHJXZOB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2298

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	631
0.1-0.2	2812
0.2-0.3	12388
0.3-0.4	13367
0.4-0.5	1557
0.5-0.6	130
0.6-0.7	4
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	0.7573	NPC148231
Remote Similarity	0.6204	NPC195713
Remote Similarity	0.6176	NPC5324
Remote Similarity	0.6154	NPC212463
Remote Similarity	0.6111	NPC8981
Remote Similarity	0.5981	NPC302129
Remote Similarity	0.5922	NPC181786
Remote Similarity	0.5882	NPC36440
Remote Similarity	0.5865	NPC473206
Remote Similarity	0.5842	NPC22627
Remote Similarity	0.5842	NPC113670
Remote Similarity	0.5825	NPC267443
Remote Similarity	0.581	NPC105991
Remote Similarity	0.5752	NPC125549
Remote Similarity	0.5714	NPC246822
Remote Similarity	0.5714	NPC139416
Remote Similarity	0.5714	NPC213570
Remote Similarity	0.566	NPC251490
Remote Similarity	0.566	NPC263385
Remote Similarity	0.5644	NPC246588
Remote Similarity	0.5631	NPC291066
Remote Similarity	0.5616	NPC476309
Remote Similarity	0.5607	NPC1008
Remote Similarity	0.5607	NPC193578
Remote Similarity	0.5607	NPC87099
Remote Similarity	0.5607	NPC158028
Remote Similarity	0.5607	NPC135433
Remote Similarity	0.5607	NPC226999
Remote Similarity	0.5607	NPC280135
Remote Similarity	0.5607	NPC39799

Drug Structure

NPD2298 OpenBabel08211702172D 23 25 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 3.3006 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 2.5032 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 2.9916 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 3.4543 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 4.5878 -0.8090 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 4.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 3.6622 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 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.0878 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 4.6132 0.0000 F 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 5.5388 0.5000 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 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 12 2 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000581; DNC001576
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3177
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.94
ALogP	1.4926
MLogP	2.67
XLogP	5.586
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	70.76
RO5 Violation	1