Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C16H17N3O4S |
Molecular Weight (Da) | 347.38888 |
# Atoms, heavy atoms, rotatable bonds | 41     24     4 |
# H-bond donors / acceptors | 1     6 |
Charge | -2 |
Isoelectric point | 5.49 [data] [plot] |
Van der Waals volume (Å3) | 297.26 |
logP (XLOGP3 CHEMAXON ALOGPS) | -1.13 [data] |
Molecular surface (Å2) | pol=133.40   nonpol=167.75   tot=301.15   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -4.92     0.22     5.14 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.41305   B=0.12151   C=0.10358 |
Dipole in vacuum (Debye) | 14.58     [fig] |
COMPUTED MD PROPERTIES |
|
First and second water shells | [data] [plot] |
Intramolecular / water H-bonds | [data] [data] |
Cluster analysis | [txt] [pdb] |
Root mean square fluctuation (nm) | mean=0.138   [data] [plot] |
Minimal projection area (Å2) | mean=50.36   [data] [plot] |
Asphericity | mean=2.715   [data] [plot] |
Acylindricity | mean=1.306   [data] [plot] |
Kappa2 | mean=0.279   [data] [plot] |
External links |
[wiki]
[pubchem] |
Maintained by G. Malloci | Last modified: 30/07/2015 |