UCSF

Physical Property Subsets

Ready-to-download subsets of ZINC filtered by physical properties are available below. All molecules in all of these subsets are purchasable. To go to the download page, click on the subset name. To browse sample compounds, click on the number of compounds. Three versions of subsets are available:
Standard:
For delivery in 0-10 weeks, including in-stock, make-on-demand and agent compounds
Clean:
Stricter filtering rules have been applied — e.g. aldehyes and thiols have been removed
In Stock:
For immediate delivery — typically less than 2 weeks
Boutique:
Boutique compounds — you should be willing to "pay any price". These are NOT included in standard, clean and in stock subsets, where the target price is $100 or less per sample
More about ZINC subsets is here. ZINC may be used free of charge for research by individuals and institutions. Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin.
Lead-Like Fragment-Like Drug-Like All Shards
Standard Size Updated Lead-Like 6,053,287 2014-09-29 Fragment-Like 2,098,733 2014-11-24 Drug-Like 17,900,742 2014-11-24 All Purchasable 22,724,825 2014-11-28 Shards 635,159 2014-05-16
Clean Size Updated Clean Leads 4,591,276 2014-09-25 Clean Fragments 1,611,889 2014-09-24 Clean Drug-Like 13,195,609 2013-11-05 All Clean 16,403,865 2013-12-18 Clean Shards 325,950 2014-11-24
In Stock Size Updated Leads Now 3,687,621 2014-06-25 Frags Now 1,768,827 2014-09-17 Drugs Now 10,639,555 2014-11-24 All Now 12,782,590 2014-05-01 Shards Now 424,775 2014-09-24
Boutique Size Updated Boutique Leads 5,114,169 2012-12-24 Boutique Frags 2,755,555 2013-11-08 Boutique Drugs 10,292,210 2012-11-27 All Boutique 12,217,845 2012-11-27 Boutique Shards 80,698 2013-11-08

 
Comments/Citation
Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):3743-3748. Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):987 Lipinski, J Pharmacol Toxicol Methods. 2000 Jul-Aug;44(1):235-49. Purchasable chemical space Type I binding sites

 
Filtering Critieria
p.mwt <= 350 and p.mwt >= 250 and p.xlogp <= 3.5 and p.rb <= 7 p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5 p.mwt <= 500 and p.mwt >= 150 and p.xlogp <= 5 and p.rb <=7 and p.psa < 150 and p.n_h_donors <= 5 and p.n_h_acceptors <= 10 p.mwt < 190