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


ENAMINE-ZINC03373151

 MMsINC code: MMs01402913
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(=O)Cc2ccccc2)n1CC
InChI:   InChI=1/C18H18N4O2S2/c1-2-22-17(14-9-6-10-25-14)20-21-18(22)26-12-16(24)19-15(23)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,23,24)

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)=72.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -6.5252  SlogP: 3.27047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227636  Sterimol/B1: 2.48604  Sterimol/B2: 3.1595  Sterimol/B3: 4.23949
  Sterimol/B4: 6.82623  Sterimol/L: 22.1431 
 
 Surface and Volume Properties
  Accessible surface: 652.209  Positive charged surface: 367.935  Negative charged surface: 284.273  Volume: 350.25
  Hydrophobic surface: 489.778  Hydrophilic surface: 162.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.