Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC03870501
MMsINC code: MMs03079651
Type:
Neutral
Formula:
C
2
7
H
3
2
N
4
O
6
S
SMILES:
S(=O)(=O)(NCC(O)CNC(=O)C(NC(=O)c1ccncc1)CC(C)C)c1ccc(Oc2cccc
c2)cc1
InChI:
InChI=1/C27H32N4O6S/c1-19(2)16-25(31-26(33)20-12-14-28-15-13-20)27(34)29-17-21(32)18-30-38(35,36)24-10-8-23(9-11-24)37-22-6-4-3-5-7-22/h3-15,19,21,25,30,32H,16-18H2,1-2H3,(H,29,34)(H,31,33)/t21-,25-/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)=103.486 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 540.641 g/mol
logS: -5.21735
SlogP: 2.474
Reactive groups: 0
Topological Properties
Globularity: 0.0498511
Sterimol/B1: 1.969
Sterimol/B2: 3.7577
Sterimol/B3: 6.53304
Sterimol/B4: 9.04961
Sterimol/L: 23.5804
Surface and Volume Properties
Accessible surface: 889.432
Positive charged surface: 541.223
Negative charged surface: 348.21
Volume: 500
Hydrophobic surface: 655.185
Hydrophilic surface: 234.247
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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:
Ions/Tautomers related molecules
: no related molecules available.