Index Index

BAL29880



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FORCE-FIELD PARAMETERS
GAFF files [pdb]
[frcmod]
[prep_chelpg]
[prep_mk]
[prep_mk_hf]


GENERAL PROPERTIES
Molecular Formula C15H20N6O6S
Molecular Weight (Da) 412.4209
# Atoms, heavy atoms, rotatable bonds 48     28     4
# H-bond donors / acceptors 4     6
Physiological charge 0
Isoelectric point 3.87 [data] [plot]
Van der Waals volume (Å3) 334.03
logP (XLOGP3 CHEMAXON ALOGPS) -4.57 [data]   -2.87   -1.00
logS (CHEMAXON ALOGPS) -3.81   -2.99
Molecular surface (Å2) pol=269.37   nonpol=81.29   tot=350.66   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.44     -0.21     5.23/td>
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.55430   B=0.03920   C=0.03859
Dipole in vacuum (Debye) 68.78     [fig]
COMPUTED MD PROPERTIES
First and second water shells [data] [plot]
Intramolecular / water H-bonds [data] [data]
Cluster analysis [txt] [pdb] [tgz]
Root mean square fluctuation (nm) mean=0.120   [data] [plot]
Minimal projection area (Å2) mean=45.70   [data] [plot]
Asphericity mean=5.302   [data] [plot]
Acylindricity mean=0.931   [data] [plot]
Kappa2 mean=0.739   [data] [plot]


External links [Basilea Pharmaceutica]



Maintained by G. Malloci Last modified: 23/09/2015