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


PUBCHEM-ZINC00690075

 MMsINC code: MMs02728338
Type: Neutral
Formula: C22H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H28N4O3S/c1-14-5-7-15(8-6-14)20(29)26(17-9-10-17)12-19(28)24-21-23-16(13-30-21)11-18(27)25-22(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,25,27)(H,23,24,28)

Download   format file 
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)=193.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.557 g/mol  logS: -5.26127  SlogP: 3.15199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638689  Sterimol/B1: 1.969  Sterimol/B2: 3.957  Sterimol/B3: 5.6663
  Sterimol/B4: 11.0156  Sterimol/L: 18.7391 
 
 Surface and Volume Properties
  Accessible surface: 744.749  Positive charged surface: 471.18  Negative charged surface: 273.568  Volume: 411.5
  Hydrophobic surface: 551.022  Hydrophilic surface: 193.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.