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


PUBCHEM-ZINC04527582

 MMsINC code: MMs03128479
Type: Neutral
Formula: C21H34N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(C)C)CC(=O)NCCCC
InChI:   InChI=1/C21H34N4O3S/c1-4-5-11-22-18(26)12-17-14-29-21(23-17)24-19(27)13-25(15(2)3)20(28)16-9-7-6-8-10-16/h14-16H,4-13H2,1-3H3,(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)=74.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -5.03858  SlogP: 3.35767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052912  Sterimol/B1: 3.25954  Sterimol/B2: 5.11099  Sterimol/B3: 5.5783
  Sterimol/B4: 6.01602  Sterimol/L: 20.4001 
 
 Surface and Volume Properties
  Accessible surface: 756.837  Positive charged surface: 554.522  Negative charged surface: 202.315  Volume: 416
  Hydrophobic surface: 584.203  Hydrophilic surface: 172.634
 
 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.