Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C16H19N3O5S |
Molecular Weight (Da) | 365.40416 |
# Atoms, heavy atoms, rotatable bonds | 44     25     4 |
# H-bond donors / acceptors | 3     5 |
Physiological charge | 0 |
Isoelectric point | 5.48 [data] [plot] |
Van der Waals volume (Å3) | 310.17 |
logP (XLOGP3 CHEMAXON ALOGPS) | -1.49 [data]   -2.31   -0.93 |
logS (CHEMAXON ALOGPS) | -5.00   -3.28 |
Molecular surface (Å2) | pol=221.54   nonpol=92.19   tot=313.73   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.54     -0.75     4.79 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.35197   B=0.10716   C=0.09363 |
Dipole in vacuum (Debye) | 33.35     [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=0.160   [data] [plot] |
Minimal projection area (Å2) | mean=50.47   [data] [plot] |
Asphericity | mean=2.929   [data] [plot] |
Acylindricity | mean=1.317   [data] [plot] |
Kappa2 | mean=0.307   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 27/11/2015 |