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


IFLAB-ZINC01776835

 MMsINC code: MMs01985671
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCC)C
InChI:   InChI=1/C14H19N3S/c1-3-6-15-13-12-10-5-4-9(2)7-11(10)18-14(12)17-8-16-13/h8-9H,3-7H2,1-2H3,(H,15,16,17)/t9-/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)=35.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.7934  SlogP: 3.63794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351437  Sterimol/B1: 2.56022  Sterimol/B2: 2.94127  Sterimol/B3: 2.95412
  Sterimol/B4: 7.90588  Sterimol/L: 14.0306 
 
 Surface and Volume Properties
  Accessible surface: 497.069  Positive charged surface: 355.703  Negative charged surface: 135.116  Volume: 261.25
  Hydrophobic surface: 370.705  Hydrophilic surface: 126.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.