Index

Index

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MBX23129

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

GENERAL PROPERTIES
Molecular Formula	C23H27N3O2S
Molecular Weight (Da)	409.5444
# Atoms, heavy atoms, rotatable bonds	56     29     5
# H-bond donors / acceptors	0     5
Physiological charge	0
Isoelectric point	undefined   [data] [plot]
Van der Waals volume (Å3)	380.37
logP (XLOGP3 CHEMAXON ALOGPS)	3.76 [data]   4.84   4.26
logS (CHEMAXON ALOGPS)	-5.45   -4.35
Molecular surface (Å2)	pol=19.04   nonpol=372.48   tot=353.44   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.77     -1.39     4.38/td>
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.22252   B=0.07684   C=0.06232
Dipole in vacuum (Debye)	3.73     [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=0.157   [data] [plot]
Minimal projection area (Å2)	mean=67.02   [data] [plot]

External links

[Microbiotix Inc.]

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Maintained by G. Malloci

Last modified 20/01/2016