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


ENAMINE-ZINC02642518

 MMsINC code: MMs01269764
Type: Neutral
Formula: C17H14N2O2S2
SMILES:   s1c2c(nc1SCC(=O)NC(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C17H14N2O2S2/c20-15(10-12-6-2-1-3-7-12)19-16(21)11-22-17-18-13-8-4-5-9-14(13)23-17/h1-9H,10-11H2,(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)=71.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -6.08238  SlogP: 3.27387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230876  Sterimol/B1: 3.22587  Sterimol/B2: 3.61716  Sterimol/B3: 3.61855
  Sterimol/B4: 4.61365  Sterimol/L: 20.8563 
 
 Surface and Volume Properties
  Accessible surface: 597.347  Positive charged surface: 313.698  Negative charged surface: 283.65  Volume: 306.875
  Hydrophobic surface: 448.911  Hydrophilic surface: 148.436
 
 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.