Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C15H15N6O9S2 |
Molecular Weight (Da) | 487.4444 |
# Atoms, heavy atoms, rotatable bonds | 47     32     6 |
# H-bond donors / acceptors | 4     13 |
Physiological charge | -1 |
Isoelectric point | 1.35 [data] [plot] |
Van der Waals volume (Å3) | 364.84 |
logP (XLOGP3 CHEMAXON ALOGPS) | -1.33 [data]   -3.03   0.72 |
logS (CHEMAXON ALOGPS) | -2.80   -3.44 |
Molecular surface (Å2) | pol=186.98   nonpol=186.13   tot=373.11   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.69     -1.87     3.82 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.14265   B=0.06134   C=0.04641 |
Dipole in vacuum (Debye) | 21.50     [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=0.201   [data] [plot] |
Minimal projection area (Å2) | mean=59.15   [data] [plot] |
Asphericity | mean=3.114   [data] [plot] |
Acylindricity | mean=2.103   [data] [plot] |
Kappa2 | mean=0.265   [data] [plot] |
External links | [Basilea Pharmaceutica] |
Maintained by G. Malloci | Last modified: 19/07/2016 |