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


PUBCHEM-ZINC00697869

 MMsINC code: MMs02730322
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C(C)C)CC(=O)NC(C)C
InChI:   InChI=1/C21H28N4O3S/c1-13(2)22-18(26)10-17-12-29-21(23-17)24-19(27)11-25(14(3)4)20(28)16-8-6-15(5)7-9-16/h6-9,12-14H,10-11H2,1-5H3,(H,22,26)(H,23,24,27)

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)=108.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.0361  SlogP: 3.00789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796017  Sterimol/B1: 1.969  Sterimol/B2: 3.97775  Sterimol/B3: 5.76408
  Sterimol/B4: 11.106  Sterimol/L: 18.5514 
 
 Surface and Volume Properties
  Accessible surface: 726.704  Positive charged surface: 457.146  Negative charged surface: 269.558  Volume: 401.375
  Hydrophobic surface: 534.808  Hydrophilic surface: 191.896
 
 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.