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


PUBCHEM-ZINC03956273

 MMsINC code: MMs03085745
Type: Ionized
Formula: C12H21N3S+2
SMILES:   s1ccnc1C[NH+]1CC2(CCC[NH2+]C2)CC1
InChI:   InChI=1/C12H19N3S/c1-2-12(9-13-4-1)3-6-15(10-12)8-11-14-5-7-16-11/h5,7,13H,1-4,6,8-10H2/p+2/t12-/m1/s1

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)=46.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.387 g/mol  logS: -0.52982  SlogP: -0.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111184  Sterimol/B1: 3.03007  Sterimol/B2: 3.10232  Sterimol/B3: 4.01842
  Sterimol/B4: 4.64881  Sterimol/L: 14.6659 
 
 Surface and Volume Properties
  Accessible surface: 462.901  Positive charged surface: 365.93  Negative charged surface: 96.9712  Volume: 244
  Hydrophobic surface: 387.445  Hydrophilic surface: 75.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03085744
PUBCHEM-ZINC03956273