Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C15H14N2O6S2 |
Molecular Weight (Da) | 382.41146 |
# Atoms, heavy atoms, rotatable bonds | 39     25     5 |
# H-bond donors / acceptors | 1     6 |
Physiological charge | -2 |
Isoelectric point | undefined [data] [plot] |
Van der Waals volume (Å3) | 303.80 |
logP (XLOGP3 CHEMAXON ALOGPS) | 2.63 [data]   0.60   1.27 |
logS (CHEMAXON ALOGPS) | -5.24   -3.40 |
Molecular surface (Å2) | pol=219.83   nonpol=70.57   tot=290.40   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.41     -0.01     5.40 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.53284   B=0.08138   C=0.07873 |
Dipole in vacuum (Debye) | 9.05     [fig] |
COMPUTED MD PROPERTIES |
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First and second water shells | [data] [plot] |
Intramolecular / water H-bonds | [data] [data] |
Cluster analysis | [txt] [pdb] [tgz] |
Root mean square fluctuation (nm) | mean=0.144   [data] [plot] |
Minimal projection area (Å2) | mean=48.33   [data] [plot] |
Asphericity | mean=3.252   [data] [plot] |
Acylindricity | mean=0.920   [data] [plot] |
Kappa2 | mean=0.428   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |