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


ENAMINE-ZINC03321776

 MMsINC code: MMs01370573
Type: Neutral
Formula: C8H12N2OS
SMILES:   S1CC(=O)N=C1NC1CCCC1
InChI:   InChI=1/C8H12N2OS/c11-7-5-12-8(10-7)9-6-3-1-2-4-6/h6H,1-5H2,(H,9,10,11)

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)=1.79845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -2.39779  SlogP: 1.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914855  Sterimol/B1: 2.45842  Sterimol/B2: 2.97979  Sterimol/B3: 3.28411
  Sterimol/B4: 4.59198  Sterimol/L: 11.8891 
 
 Surface and Volume Properties
  Accessible surface: 376.788  Positive charged surface: 251.619  Negative charged surface: 125.169  Volume: 171.5
  Hydrophobic surface: 242.986  Hydrophilic surface: 133.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.