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


ENAMINE-ZINC03887161

 MMsINC code: MMs01528420
Type: Ionized
Formula: C15H21N4OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CC[NH2+]CC1
InChI:   InChI=1/C15H20N4OS/c20-14-13-10-3-1-2-4-11(10)21-15(13)18-12(17-14)9-19-7-5-16-6-8-19/h16H,1-9H2,(H,17,18,20)/p+1

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)=51.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -3.03455  SlogP: 0.27924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078326  Sterimol/B1: 3.86318  Sterimol/B2: 3.92387  Sterimol/B3: 4.31341
  Sterimol/B4: 4.83557  Sterimol/L: 16.1001 
 
 Surface and Volume Properties
  Accessible surface: 538.671  Positive charged surface: 423.547  Negative charged surface: 115.124  Volume: 289.5
  Hydrophobic surface: 406.633  Hydrophilic surface: 132.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01528419
ENAMINE-ZINC03887161