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


ENAMINE-ZINC03599286

 MMsINC code: MMs01520801
Type: Neutral
Formula: C17H14IN5OS
SMILES:   Ic1cc(C)c(NC(=O)CSc2n3-c4c(Nc3nn2)cccc4)cc1
InChI:   InChI=1/C17H14IN5OS/c1-10-8-11(18)6-7-12(10)19-15(24)9-25-17-22-21-16-20-13-4-2-3-5-14(13)23(16)17/h2-8H,9H2,1H3,(H,19,24)(H,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)=113.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.303 g/mol  logS: -7.04937  SlogP: 3.96812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010251  Sterimol/B1: 2.22447  Sterimol/B2: 2.94158  Sterimol/B3: 3.31227
  Sterimol/B4: 7.15957  Sterimol/L: 19.8294 
 
 Surface and Volume Properties
  Accessible surface: 628.017  Positive charged surface: 295.852  Negative charged surface: 332.165  Volume: 338.625
  Hydrophobic surface: 466.314  Hydrophilic surface: 161.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.