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


ENAMINE-ZINC03459041

 MMsINC code: MMs01455946
Type: Neutral
Formula: C10H14N2OS
SMILES:   s1c(cnc1NC(=O)C1CCCC1)C
InChI:   InChI=1/C10H14N2OS/c1-7-6-11-10(14-7)12-9(13)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,12,13)

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)=25.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -2.71103  SlogP: 2.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395142  Sterimol/B1: 2.72922  Sterimol/B2: 3.27301  Sterimol/B3: 3.32404
  Sterimol/B4: 3.6616  Sterimol/L: 14.1689 
 
 Surface and Volume Properties
  Accessible surface: 429.823  Positive charged surface: 295.917  Negative charged surface: 133.907  Volume: 200.5
  Hydrophobic surface: 371.002  Hydrophilic surface: 58.821
 
 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.