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. Author manuscript; available in PMC: 2019 Oct 1.
Published in final edited form as: Mol Pharm. 2018 Apr 26;15(10):4346–4360. doi: 10.1021/acs.molpharmaceut.8b00083

Table 2.

Differences in descriptors between active and inactive Mtb compounds - Training set (mean±SEM) 1 µM.

Number Class AlogP MW Number of
Aromatic
Rings
Hydrogen
Bond
Acceptors
Hydrogen
Bond
Donors
Number of
rings
Rotatable
Bonds
FPSA
16535 inactive 3.82 ± 0.01 377.39 ± 1.07 2.62 ± 0.009 4.47 ± 0.02 1.10 ± 0.01 3.47 ± 0.01 5.35 ± 0.04 0.23 ± 0.00075
2351 active 3.63 ± 0.04 400.24 ± 2.84 2.51 ± 0.023 5.17 ± 0.05 1.16 ± 0.03 3.53 ± 0.03 5.72 ± 0.10 0.24 ± 0.002
2 tailed T test p value <.0001 <.0001 <.0001 <.0001 0.04 0.07 0.0006 <.0001