Index | Index |
CLICK IMAGE TO ACTIVATE 3D |
FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C15H18N4O4S |
Molecular Weight (Da) | 350.39282 |
# Atoms, heavy atoms, rotatable bonds | 42     24     4 |
# H-bond donors / acceptors | 1     5 |
Physiological charge | 0 |
Van der Waals volume (Å3) | 292.76 |
Isoelectric point | 9.26 [data] [plot] |
logP (XLOGP3 CHEMAXON ALOGPS) | 1.43 [data]   -6.06   -1.97 |
logS (CHEMAXON ALOGPS) | -3.12   -2.17 |
Molecular surface (Å2) | pol=199.79   nonpol=90.25   tot=290.04   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.60     -1.62     3.98 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.50361   B=0.12309   C=0.11116 |
Dipole in vacuum (Debye) | 16.81     [fig] |
COMPUTED MD PROPERTIES |
|
First and second water shells | [data] [plot] |
Intramolecular / water H-bonds | [data] [data] |
Cluster analysis | [txt] [pdb] [tgz] |
Root mean square fluctuation (nm) | mean=0.095   [data] [plot] |
Minimal projection area (Å2) | mean=47.40   [data] [plot] |
Asphericity | mean=3.432   [data] [plot] |
Acylindricity | mean=0.936   [data] [plot] |
Kappa2 | mean=0.462   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |