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


CHEMBRIDGE-ZINC04188292

 MMsINC code: MMs00765353
Type: Neutral
Formula: C18H20N4S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C18H20N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h7-11H,3-6H2,1-2H3,(H,19,20,21)

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)=89.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -5.50047  SlogP: 4.37964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290846  Sterimol/B1: 2.53521  Sterimol/B2: 2.94082  Sterimol/B3: 3.65657
  Sterimol/B4: 7.40351  Sterimol/L: 16.5791 
 
 Surface and Volume Properties
  Accessible surface: 565.695  Positive charged surface: 414.323  Negative charged surface: 146.011  Volume: 314.75
  Hydrophobic surface: 497.927  Hydrophilic surface: 67.768
 
 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.