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


ENAMINE-ZINC04501197

 MMsINC code: MMs01543664
Type: Neutral
Formula: C18H18N4OS2
SMILES:   S(C)c1ccccc1NC(=O)CSc1nncn1-c1ccccc1C
InChI:   InChI=1/C18H18N4OS2/c1-13-7-3-5-9-15(13)22-12-19-21-18(22)25-11-17(23)20-14-8-4-6-10-16(14)24-2/h3-10,12H,11H2,1-2H3,(H,20,23)

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)=115.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.50269  SlogP: 4.02842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605352  Sterimol/B1: 2.48317  Sterimol/B2: 5.08793  Sterimol/B3: 5.27421
  Sterimol/B4: 5.64647  Sterimol/L: 17.3887 
 
 Surface and Volume Properties
  Accessible surface: 630.986  Positive charged surface: 342.97  Negative charged surface: 288.016  Volume: 343.25
  Hydrophobic surface: 497.412  Hydrophilic surface: 133.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.