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


CHEMBRIDGE-ZINC01123758

 MMsINC code: MMs00665267
Type: Neutral
Formula: C11H20N2S
SMILES:   S=C(NC1CC1)NC1CCCCCC1
InChI:   InChI=1/C11H20N2S/c14-11(13-10-7-8-10)12-9-5-3-1-2-4-6-9/h9-10H,1-8H2,(H2,12,13,14)

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)=41.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -3.35971  SlogP: 2.3357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0772941  Sterimol/B1: 3.11107  Sterimol/B2: 3.20815  Sterimol/B3: 3.78241
  Sterimol/B4: 4.88519  Sterimol/L: 13.583 
 
 Surface and Volume Properties
  Accessible surface: 447.459  Positive charged surface: 311.714  Negative charged surface: 135.745  Volume: 223.875
  Hydrophobic surface: 317.925  Hydrophilic surface: 129.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.