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A new approach for estimating local basicities/acidities of groups exposed on crystal surfaces was formulated and validated. The model, constructed within a quantitative structure–property relationship (QSPR) framework, allowed the expression of the protonic properties of amine and sulfonamide groups as functions of simple molecular descriptors of geometric types. This enabled the application of a QM/MM approach for the structural optimization of SNM molecules located on the surfaces of the dominant crystal habits. The obtained pKa values were used for classification of the protonic properties of four  p -aminosulfonamide (SNM) polymorphs. The computed distributions of the surface p K   a  values suggested that, for all polymorphs, the amino group has statistically the same proton-accepting ability on the crystal surface as in bulk water solution. Although sulfonamide groups on the crystal surface—especially those distributed on β- and γ-dominant faces—seem to be more acidic compared to bulk water solution, the p K   a  values are statistically indistinguishable irrespective of the morphology. This suggests that experimentally observed differences in the perichromic properties of SNM polymorphs do not arise from local pH changes, Thus, apparent local basicities are to be relaed to structural similarity of SNM surfaces and thymol blue conformers anabling direct interactions.Figure   Experimentally observed differences in the perichromic properties of  p -aminosulfonamide polymorphs are structural in origin; they are not due to local pH changesElectronic supplementary material  The online version of this article (doi:10.1007/s00894-014-2276-7) contains supplementary material, which is available to authorized users.

Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide