在线计算软件

A new method called XLOGS for logS computation is developed. It predicts the logS of a query compound by using the known logS of appropriate reference compound as a starting point. The difference in the logS of the query compound and the reference compound is then estimated by an additive model. A total of 83 atom/group types and three correction factors are as descriptors in XLOGS. [user manual]

Your Molecules:
Supported Formats:
Ouput Options for XLOGS result	Druglikeness Properties Details of Atom Contribution
Druglikeness Properties Filter (Rule of Five)	"Rule of five" Properties Filter (without LOGS calculation) Molecular Weight From to
	Number of Hydrogen Bond Donors From to
	Number of Hydrogen Bond Acceptors From to
	Number of Rotatable Bonds From to
	Number of Rings From to
	Total Number of Nitrogen and Oxygen Atoms From to
	Range of LOGP value (PARTITION COEFFICIENT) From to

Reference: Baogen Duan, Yanling Wang, and Renxiao Wang. "An Atom/Group additive model for solubility computation: Success and Limitation", To be submitted,* 2012.
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