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


ENAMINE-ZINC03378627

 MMsINC code: MMs01405482
Type: Neutral
Formula: C15H26N4OS
SMILES:   S(CC(=O)NCCCN(CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H26N4OS/c1-5-19(6-2)9-7-8-16-14(20)11-21-15-17-12(3)10-13(4)18-15/h10H,5-9,11H2,1-4H3,(H,16,20)

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)=25.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.466 g/mol  logS: -3.46431  SlogP: 2.03364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255275  Sterimol/B1: 2.32264  Sterimol/B2: 2.85378  Sterimol/B3: 4.90764
  Sterimol/B4: 6.06409  Sterimol/L: 19.5766 
 
 Surface and Volume Properties
  Accessible surface: 633.487  Positive charged surface: 452.341  Negative charged surface: 181.145  Volume: 321
  Hydrophobic surface: 479.231  Hydrophilic surface: 154.256
 
 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


MMs01405483
ENAMINE-ZINC03378627