Index

Index

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Sutezolid

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

GENERAL PROPERTIES
Molecular Formula	C16H20FN3O3S
Molecular Weight (Da)	353.4117032
# Atoms, heavy atoms, rotatable bonds	44     24     4
# H-bond donors / acceptors	1     4
Physiological charge	0
Isoelectric point	6.91 [data] [plot]
Van der Waals volume (Å3)	303.85
logP (XLOGP3 CHEMAXON ALOGPS)	1.49 [data]   1.22   1.31
logS (CHEMAXON ALOGPS)	-4.19   -3.17
Molecular surface (Å2)	pol=106.45   nonpol=200.85   tot=307.30   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.48     -0.33     5.15
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.77371   B=0.06363   C=0.06122
Dipole in vacuum (Debye)	2.26     [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=0.168   [data] [plot]
Minimal projection area (Å2)	mean=44.05   [data] [plot]
Asphericity	mean=4.232   [data] [plot]
Acylindricity	mean=0.957   [data] [plot]
Kappa2	mean=0.611   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015