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


PUBCHEM-ZINC06345142

 MMsINC code: MMs03678633
Type: Ionized
Formula: C13H17N2S+
SMILES:   s1cc(c2c1cccc2)C[NH+]1CCNCC1
InChI:   InChI=1/C13H16N2S/c1-2-4-13-12(3-1)11(10-16-13)9-15-7-5-14-6-8-15/h1-4,10,14H,5-9H2/p+1

Download   format file 
Drug Similarity  |  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)=56.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.359 g/mol  logS: -2.64815  SlogP: 1.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125062  Sterimol/B1: 2.43607  Sterimol/B2: 2.59654  Sterimol/B3: 4.44438
  Sterimol/B4: 6.22017  Sterimol/L: 13.3171 
 
 Surface and Volume Properties
  Accessible surface: 448.927  Positive charged surface: 305.032  Negative charged surface: 141.321  Volume: 239.25
  Hydrophobic surface: 399.237  Hydrophilic surface: 49.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03678632
PUBCHEM-ZINC06345142