Table 7Properties computed from Structure

CID1088438 ML130 (MLS002639479)
Calculated PropertyValue
Molecular Weight287.33692 [g/mol]
Molecular FormulaC14H13N3O2S
XLogP3-AA3.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count2
Exact Mass287.072847
MonoIsotopic Mass287.072847
Topological Polar Surface Area86.4
Heavy Atom Count20
Formal Charge0
Complexity440
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

From: High Throughput Screening Assays for NOD1 Inhibitors - Probe 1

Cover of Probe Reports from the NIH Molecular Libraries Program
Probe Reports from the NIH Molecular Libraries Program [Internet].

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