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


PUBCHEM-ZINC03649860

 MMsINC code: MMs03033627
Type: Ionized
Formula: C12H14NS+
SMILES:   s1c2CC([NH2+]Cc2c2c1cccc2)C
InChI:   InChI=1/C12H13NS/c1-8-6-12-10(7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13H,6-7H2,1H3/p+1/t8-/m1/s1

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)=30.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -3.26542  SlogP: 2.17567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034639  Sterimol/B1: 2.68542  Sterimol/B2: 2.90018  Sterimol/B3: 3.99365
  Sterimol/B4: 4.21645  Sterimol/L: 13.1059 
 
 Surface and Volume Properties
  Accessible surface: 406.77  Positive charged surface: 260.567  Negative charged surface: 141.075  Volume: 206.75
  Hydrophobic surface: 350.664  Hydrophilic surface: 56.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03033626
PUBCHEM-ZINC03649860