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


PUBCHEM-ZINC06437027

 MMsINC code: MMs03727381
Type: Ionized
Formula: C11H16N5S+
SMILES:   s1ccnc1-c1nc(ncc1)NCC[NH+](C)C
InChI:   InChI=1/C11H15N5S/c1-16(2)7-5-14-11-13-4-3-9(15-11)10-12-6-8-17-10/h3-4,6,8H,5,7H2,1-2H3,(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)=21.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -2.08353  SlogP: 0.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241896  Sterimol/B1: 2.45237  Sterimol/B2: 3.57303  Sterimol/B3: 4.31132
  Sterimol/B4: 5.26295  Sterimol/L: 16.7281 
 
 Surface and Volume Properties
  Accessible surface: 504.81  Positive charged surface: 392.605  Negative charged surface: 112.205  Volume: 243.625
  Hydrophobic surface: 361.909  Hydrophilic surface: 142.901
 
 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:


MMs03727380
PUBCHEM-ZINC06437027