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


CHEMBRIDGE-ZINC04701007

 MMsINC code: MMs00778006
Type: Ionized
Formula: C11H19N4OS+
SMILES:   s1ccnc1NC(=O)CC[NH+]1CCN(CC1)C
InChI:   InChI=1/C11H18N4OS/c1-14-5-7-15(8-6-14)4-2-10(16)13-11-12-3-9-17-11/h3,9H,2,4-8H2,1H3,(H,12,13,16)/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)=36.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.366 g/mol  logS: -0.86049  SlogP: -0.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301347  Sterimol/B1: 2.92815  Sterimol/B2: 3.00084  Sterimol/B3: 3.26389
  Sterimol/B4: 4.38128  Sterimol/L: 17.1952 
 
 Surface and Volume Properties
  Accessible surface: 496.662  Positive charged surface: 390.469  Negative charged surface: 106.193  Volume: 247.875
  Hydrophobic surface: 391.77  Hydrophilic surface: 104.892
 
 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:


MMs00778005
CHEMBRIDGE-ZINC04701007