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


CHEMBRIDGE-ZINC00546228

 MMsINC code: MMs00631851
Type: Neutral
Formula: C12H22N2S
SMILES:   S=C(NC1CCCC1)N1CC(CCC1)C
InChI:   InChI=1/C12H22N2S/c1-10-5-4-8-14(9-10)12(15)13-11-6-2-3-7-11/h10-11H,2-9H2,1H3,(H,13,15)/t10-/m0/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)=31.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -2.86376  SlogP: 2.5354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103993  Sterimol/B1: 3.26415  Sterimol/B2: 3.72826  Sterimol/B3: 3.80702
  Sterimol/B4: 5.46753  Sterimol/L: 13.5973 
 
 Surface and Volume Properties
  Accessible surface: 460.657  Positive charged surface: 340.014  Negative charged surface: 120.643  Volume: 238.375
  Hydrophobic surface: 381.597  Hydrophilic surface: 79.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.