Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ANALYTICONDISCOVERY-ZINC04151713
MMsINC code: MMs00029484
Type:
Neutral
Formula:
C
2
5
H
3
2
N
4
O
7
S
SMILES:
S(=O)(=O)(N1CCC(NC(=O)c2ccncc2)CC1C(=O)NC(C(C)C)C(OC)=O)c1cc
c(OC)cc1
InChI:
InChI=1/C25H32N4O7S/c1-16(2)22(25(32)36-4)28-24(31)21-15-18(27-23(30)17-9-12-26-13-10-17)11-14-29(21)37(33,34)20-7-5-19(35-3)6-8-20/h5-10,12-13,16,18,21-22H,11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/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)=134.536 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 532.618 g/mol
logS: -3.89502
SlogP: 1.3557
Reactive groups: 0
Topological Properties
Globularity: 0.150096
Sterimol/B1: 2.34722
Sterimol/B2: 4.13555
Sterimol/B3: 7.65587
Sterimol/B4: 10.053
Sterimol/L: 18.1393
Surface and Volume Properties
Accessible surface: 792.756
Positive charged surface: 559.879
Negative charged surface: 232.877
Volume: 481.875
Hydrophobic surface: 619.283
Hydrophilic surface: 173.473
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.