Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C17H25N3O5S |
Molecular Weight (Da) | 383.46250 |
# Atoms, heavy atoms, rotatable bonds | 51     26     5 |
# H-bond donors / acceptors | 2     5 |
Physiological charge | 0 |
Isoelectric point | 6.48 [data] [plot] |
Van der Waals volume (Å3) | 340.41 |
logP o/w (XLOGP3 CHEMAXON ALOGPS) | -1.71 [data]   -4.35   -0.70 |
logS (CHEMAXON ALOGPS) | -2.58   -3.22 |
Molecular surface (Å2) | pol=299.17   nonpol=45.02   tot=344.19   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.35     -0.48     4.87 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.34054   B=0.08455   C=0.07669 |
Dipole in vacuum (Debye) | 30.95     [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=0.125   [data] [plot] |
Minimal projection area (Å2) | mean=50.89   [data] [plot] |
Asphericity | mean=4.112   [data] [plot] |
Acylindricity | mean=1.079   [data] [plot] |
Kappa2 | mean=0.557   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |