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
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 5,288,491 2012-01-31 Fragment-Like 562,227 2012-02-03 Drug-Like 14,322,885 2012-01-12 All Purchasable 19,734,523 2012-01-12 Shards 52,189 2012-02-02
Clean Size Updated Clean Leads 2,722,829 2011-12-19 Clean Fragments 281,766 2011-12-16 Clean Drug-Like 9,928,465 2011-12-25 All Clean 11,085,556 2012-01-02 Clean Shards 20,125 2011-12-15
In Stock Size Updated Leads Now 1,812,189 2011-12-21 Frags Now 385,125 2012-02-03 Drugs Now 6,189,845 2012-01-02 All Now 12,077,637 2011-12-16 Shards Now 47,531 2012-01-02

 
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.xlogp < 3.5 and p.mwt < 350 and p.rb <= 7) and not (p.xlogp <=2.5 and p.mwt <=250 and p.rb <= 5) p.xlogp <=3.5 and p.mwt <=250 and p.rb <= 5 p.xlogp <= 5 and p.mwt <= 500 and p.mwt > 150 and p.rb < 8 and p.psa < 150 and p.n_h_acceptors <= 10 p.mwt < 160