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


COMGENEX-ZINC04753376

 MMsINC code: MMs01157792
Type: Ionized
Formula: C11H20N3OS+
SMILES:   s1c(cnc1NC(=O)C[NH2+]CCC(C)C)C
InChI:   InChI=1/C11H19N3OS/c1-8(2)4-5-12-7-10(15)14-11-13-6-9(3)16-11/h6,8,12H,4-5,7H2,1-3H3,(H,13,14,15)/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)=14.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.367 g/mol  logS: -2.6737  SlogP: 0.99952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215503  Sterimol/B1: 2.76154  Sterimol/B2: 3.25803  Sterimol/B3: 3.26357
  Sterimol/B4: 3.82777  Sterimol/L: 18.1484 
 
 Surface and Volume Properties
  Accessible surface: 520.377  Positive charged surface: 372.639  Negative charged surface: 147.738  Volume: 248.125
  Hydrophobic surface: 376.079  Hydrophilic surface: 144.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01157791
COMGENEX-ZINC04753376