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


PUBCHEM-ZINC03720399

 MMsINC code: MMs03056466
Type: Neutral
Formula: C12H20N2S
SMILES:   s1cc(cc1)C(N1CCCNCC1)CC
InChI:   InChI=1/C12H20N2S/c1-2-12(11-4-9-15-10-11)14-7-3-5-13-6-8-14/h4,9-10,12-13H,2-3,5-8H2,1H3/t12-/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)=51.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -1.55661  SlogP: 2.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144942  Sterimol/B1: 2.31169  Sterimol/B2: 3.33173  Sterimol/B3: 3.34662
  Sterimol/B4: 6.98177  Sterimol/L: 11.0872 
 
 Surface and Volume Properties
  Accessible surface: 430.526  Positive charged surface: 301.837  Negative charged surface: 128.689  Volume: 232.125
  Hydrophobic surface: 385.715  Hydrophilic surface: 44.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03056467
PUBCHEM-ZINC03720399