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


PUBCHEM-ZINC06049671

 MMsINC code: MMs03514266
Type: Neutral
Formula: C21H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(C)C)CC(=O)N1CCCC1
InChI:   InChI=1/C21H32N4O3S/c1-15(2)25(20(28)16-8-4-3-5-9-16)13-18(26)23-21-22-17(14-29-21)12-19(27)24-10-6-7-11-24/h14-16H,3-13H2,1-2H3,(H,22,23,26)

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)=86.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -4.44077  SlogP: 3.06377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552551  Sterimol/B1: 2.54974  Sterimol/B2: 2.58274  Sterimol/B3: 5.69561
  Sterimol/B4: 8.95976  Sterimol/L: 18.8579 
 
 Surface and Volume Properties
  Accessible surface: 720.136  Positive charged surface: 529.207  Negative charged surface: 190.929  Volume: 409.375
  Hydrophobic surface: 588.072  Hydrophilic surface: 132.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.