logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04147969

 MMsINC code: MMs00029232
Type: Neutral
Formula: C22H26N4O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1cccnc1)C(OC)=O)c1cccc
c1
InChI:   InChI=1/C22H26N4O6S/c1-16(27)26-12-11-25(33(30,31)18-8-4-3-5-9-18)15-20(26)21(28)24-19(22(29)32-2)13-17-7-6-10-23-14-17/h3-10,14,19-20H,11-13,15H2,1-2H3,(H,24,28)/t19-,20-/m1/s1

Download   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)=124.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.538 g/mol  logS: -2.67319  SlogP: 0.20347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136447  Sterimol/B1: 2.36018  Sterimol/B2: 3.10497  Sterimol/B3: 5.40835
  Sterimol/B4: 11.9928  Sterimol/L: 17.9097 
 
 Surface and Volume Properties
  Accessible surface: 716.028  Positive charged surface: 476.687  Negative charged surface: 239.341  Volume: 421.625
  Hydrophobic surface: 602.917  Hydrophilic surface: 113.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.