Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
IBS-ZINC01749971
MMsINC code: MMs01772592
Type:
Ionized
Formula:
C
2
6
H
2
6
NO
8
S-
SMILES:
S(CCC(NC(=O)COc1cc2OC(C)=C(C(=O)c2cc1)c1cc2OCCCOc2cc1)C(=O)[
O-])C
InChI:
InChI=1/C26H27NO8S/c1-15-24(16-4-7-20-22(12-16)33-10-3-9-32-20)25(29)18-6-5-17(13-21(18)35-15)34-14-23(28)27-19(26(30)31)8-11-36-2/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)(H,30,31)/p-1/t19-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=125.069 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 512.559 g/mol
logS: -6.6897
SlogP: 2.2208
Reactive groups: 1
Topological Properties
Globularity: 0.0270981
Sterimol/B1: 2.57486
Sterimol/B2: 2.96581
Sterimol/B3: 5.49372
Sterimol/B4: 8.36488
Sterimol/L: 23.5129
Surface and Volume Properties
Accessible surface: 833.676
Positive charged surface: 510.035
Negative charged surface: 323.641
Volume: 461.25
Hydrophobic surface: 611.714
Hydrophilic surface: 221.962
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 2
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs01772591
IBS-ZINC01749971