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


OTAVA-ZINC01291049

 MMsINC code: MMs02560422
Type: Neutral
Formula: C15H12N4S2
SMILES:   s1c2ncnc(Nc3sc4c(n3)cccc4)c2c(C)c1C
InChI:   InChI=1/C15H12N4S2/c1-8-9(2)20-14-12(8)13(16-7-17-14)19-15-18-10-5-3-4-6-11(10)21-15/h3-7H,1-2H3,(H,16,17,18,19)

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)=63.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.421 g/mol  logS: -6.24496  SlogP: 4.66144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066134  Sterimol/B1: 2.51587  Sterimol/B2: 2.53457  Sterimol/B3: 2.66536
  Sterimol/B4: 7.41942  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 516.532  Positive charged surface: 280.345  Negative charged surface: 230.806  Volume: 276.375
  Hydrophobic surface: 409.408  Hydrophilic surface: 107.124
 
 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.