Index

Index

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BAL30072

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

GENERAL PROPERTIES
Molecular Formula	C16H17N6O10S2
Molecular Weight (Da)	517.47038
# Atoms, heavy atoms, rotatable bonds	51     34     8
# H-bond donors / acceptors	4     13
Physiological charge	-1
Isoelectric point	1.41 [data] [plot]
Van der Waals volume (Å3)	390.94
logP (XLOGP3 CHEMAXON ALOGPS)	0.49 [data]   -2.60   0.13
logS (CHEMAXON ALOGPS)	-3.31   -3.13
Molecular surface (Å2)	pol=187.85   nonpol=194.90   tot=382.75   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.71     -1.80     3.91
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.09267   B=0.07767   C=0.04593
Dipole in vacuum (Debye)	25.24     [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=0.206   [data] [plot]
Minimal projection area (Å2)	mean=64.70   [data] [plot]
Asphericity	mean=3.273   [data] [plot]
Acylindricity	mean=2.119   [data] [plot]
Kappa2	mean=0.285   [data] [plot]

External links

[Basilea Pharmaceutica] [pubchem]

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Maintained by G. Malloci

Last modified: 30/07/2015