Index

Index

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Sulbactam

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

GENERAL PROPERTIES
Molecular Formula	C8H10NO5S
Molecular Weight (Da)	232.23370
# Atoms, heavy atoms, rotatable bonds	25     15     1
# H-bond donors / acceptors	0     5
Physiological charge	-1
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	182.36
logP (XLOGP3 CHEMAXON ALOGPS)	-0.36 [data]   -0.89   -0.90
logS (CHEMAXON ALOGPS)	-2.18   -0.83
Molecular surface (Å2)	pol=178.09   nonpol=0.84   tot=178.93   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.59     0.13     5.72
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.71741   B=0.59757   C=0.41136
Dipole in vacuum (Debye)	7.95     [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=0.074   [data] [plot]
Minimal projection area (Å2)	mean=39.61   [data] [plot]
Asphericity	mean=1.424   [data] [plot]
Acylindricity	mean=0.745   [data] [plot]
Kappa2	mean=0.094   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015