Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
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Molecular Formula | C16H18N3O4S |
Molecular Weight (Da) | 348.39682 |
# Atoms, heavy atoms, rotatable bonds | 42     24     4 |
# H-bond donors / acceptors | 2     5 |
Charge | -1 |
Isoelectric point | 5.49 [data] [plot] |
Van der Waals volume (Å3) | 299.28 |
logP (XLOGP3 CHEMAXON ALOGPS) | -1.13 [data] |
Molecular surface (Å2) | pol=192.62   nonpol=109.23   tot=301.85   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.47     -0.28     5.19 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.39441   B=0.13369   C=0.11418 |
Dipole in vacuum (Debye) | 18.73     [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] |
Root mean square fluctuation (nm) | mean=0.157   [data] [plot] |
Minimal projection area (Å2) | mean=48.20   [data] [plot] |
Asphericity | mean=3.213   [data] [plot] |
Acylindricity | mean=1.057   [data] [plot] |
Kappa2 | mean=0.392   [data] [plot] |
External links |
[wiki]
[pubchem] |
Maintained by G. Malloci | Last modified: 30/07/2015 |