DM or BR Mean SD Min Max Description
MW 280.1 63.4 167.2 448.0 Molecular Weight
RBN 2.3 0.6 2.0 4.0 Number of Rotatable Bonds
RBF 0.1 0.02 0.05 0.1 Rotatable Bond Fraction
nAB 8.5 3.4 6.0 17.0 Number of Aromatic Bonds
nHM 0.9 0.9 0.0 3.0 Number of Heavy Atoms
nHet 6.0 1.5 4.0 9.0 Number of Heteroatoms
nX 2.6 1.8 0.0 6.0 Number of Halogen Atoms
X% 11.2 8.0 0.0 27.8 Percentage of Halogen Atoms
nCIC 1.8 1.1 1.0 4.0 Number of Rings (cyclomatic number)
nCIR 2.3 1.7 1.0 7.0 Number of Circuits
MCD 0.5 0.2 0.3 0.8 Molecular Cyclized Degree
RCI 1.1 0.1 1.0 1.2 Ring Complexity Index
ARR 0.5 0.1 0.3 0.6 Aromatic Ratio
nCar 8.4 3.3 6.0 16.0 Number of Aromatic Carbon (sp2)
nCbH 4.6 2.2 0.0 10.0 Number of Unsubstituted Benzene Carbon (sp2)
nCb 3.8 1.6 2.0 6.0 Number of Substituted Benzene Carbon (sp2)
nHDon 0.04 0.2 0.0 1.0 Number of Donor Atoms for H-bonds (N, O)
nHAcc 4.3 1.9 2.0 8.0 Number of Acceptor Atoms for H-bonds (N,O,F)
Qmean 0.12 0.05 0.0 0.2 Mean absolute charge (charge polarization)
Hy -0.62 0.13 -0.8 -0.09 Hydrophilic factor
AMR 63.9 17.7 42.3 93.9 Ghose-Crippen molar refractivity
ALOGP 3.6 1.0 2.0 5.4 Ghose-Crippen oct.-wat. partition coeff. (LogP)
ALOGP2 13.8 7.6 4.1 28.6 Squared Ghose-Crippen oct.-wat. partition coeff.
SAtot 290.6 61.8 206.1 409 Total surface area from P_VSA-like descriptors
Vx 279.6 69.2 190.5 401 McGowan volume
Pol 23.3 7.1 15.3 36.0 Polarizability Ghose-Crippen
TE 3711 941 5199 2298 Total Energy (EV)
HOMO -9.9 0.55 -10.83 -8.3 Orbital HOMO Energy
LUMO -1.7 0.24 -2.3 -1.2 Orbital LUMO Energy
μ 4.4 1.4 1.2 7.1 Total Dipole Moment
η 4.1 0.23 3.4 4.4 Chemical Hardness
U -5.8 0.36 -6.4 -4.8 Electrochemical Potential
s 0.2 0.01 0.2 0.3 Chemical Softness
ω 4.1 0.37 3.4 5.0 Electrophilic Index
Kd (µM) 7.7 9.3 0.4 40.0 Dissociation Constant
MIC (µM) 19.4 43.4 0.5 150.0 Minimal Inhibitory Concentration
MCC (μM) 18.7 29.3 0.01 100.0 Minimal Cytotoxic Concentration
TI 5.9 8.7 0.0 37.7 Therapeutic Index (MCC/MIC)
Table 2: Statistical parameters, value ranges and description of the MDs and BRs analyzed.