Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C8H11N2O3S |
Molecular Weight (Da) | 215.24954 | # Atoms, heavy atoms, rotatable bonds | 25     14     1 | # H-bond donors / acceptors | 1     4 |
Physiological charge | -1 |
Isoelectric point | 5.55 [data] [plot] |
Van der Waals volume (Å3) | 179.18 |
logP (XLOGP3 CHEMAXON ALOGPS) | -2.18 [data]   -2.84   -0.39 |
logS (CHEMAXON ALOGPS) | -3.21   -0.92 |
Molecular surface (Å2) | pol=156.48   nonpol=26.36   tot=182.84   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.42     0.24     5.66 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.92884   B=0.54848   C=0.42114 |
Dipole in vacuum (Debye) | 9.54     [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=0.061   [data] [plot] |
Minimal projection area (Å2) | mean=38.07   [data] [plot] |
Asphericity | mean=1.702   [data] [plot] |
Acylindricity | mean=0.715   [data] [plot] |
Kappa2 | mean=0.158   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |