Index | Index |
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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 |