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


PUBCHEM-ZINC05935041

 MMsINC code: MMs03452547
Type: Neutral
Formula: C14H18N2OS
SMILES:   s1nc(OCCN2CCCCC2)c2c1cccc2
InChI:   InChI=1/C14H18N2OS/c1-4-8-16(9-5-1)10-11-17-14-12-6-2-3-7-13(12)18-15-14/h2-3,6-7H,1,4-5,8-11H2

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)=39.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -2.94669  SlogP: 3.161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107765  Sterimol/B1: 2.47161  Sterimol/B2: 3.15695  Sterimol/B3: 4.69009
  Sterimol/B4: 6.3233  Sterimol/L: 14.1638 
 
 Surface and Volume Properties
  Accessible surface: 505.777  Positive charged surface: 386.277  Negative charged surface: 113.965  Volume: 256.625
  Hydrophobic surface: 483.994  Hydrophilic surface: 21.783
 
 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


MMs03452548
PUBCHEM-ZINC05935041