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


PUBCHEM-ZINC03620423

 MMsINC code: MMs03024077
Type: Neutral
Formula: C14H20N2OS
SMILES:   s1nc(OCCCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C14H20N2OS/c1-3-16(4-2)10-7-11-17-14-12-8-5-6-9-13(12)18-15-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3

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)=36.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -3.04873  SlogP: 3.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040511  Sterimol/B1: 2.41995  Sterimol/B2: 2.93074  Sterimol/B3: 4.52025
  Sterimol/B4: 6.2746  Sterimol/L: 16.1172 
 
 Surface and Volume Properties
  Accessible surface: 538.73  Positive charged surface: 396.527  Negative charged surface: 136.428  Volume: 269.125
  Hydrophobic surface: 468.031  Hydrophilic surface: 70.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03024078
PUBCHEM-ZINC03620423