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


MAYBRIDGE-ZINC00167158

 MMsINC code: MMs02145386
Type: Neutral
Formula: C16H22N2S
SMILES:   S1\C(\NC(C)(C)C1=C)=N/c1c(cccc1CC)CC
InChI:   InChI=1/C16H22N2S/c1-6-12-9-8-10-13(7-2)14(12)17-15-18-16(4,5)11(3)19-15/h8-10H,3,6-7H2,1-2,4-5H3,(H,17,18)

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)=49.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.432 g/mol  logS: -4.85029  SlogP: 4.42754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167889  Sterimol/B1: 2.51262  Sterimol/B2: 2.61485  Sterimol/B3: 5.55988
  Sterimol/B4: 8.33658  Sterimol/L: 12.6895 
 
 Surface and Volume Properties
  Accessible surface: 510.659  Positive charged surface: 324.603  Negative charged surface: 186.056  Volume: 290.625
  Hydrophobic surface: 367.704  Hydrophilic surface: 142.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.