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


IFLAB-ZINC04191403

 MMsINC code: MMs02027164
Type: Neutral
Formula: C20H14N4O2S2
SMILES:   s1c2c(nc1C(=O)\N=C/1\Sc3cc(NC(=O)C)ccc3N\1CC#C)cccc2
InChI:   InChI=1/C20H14N4O2S2/c1-3-10-24-15-9-8-13(21-12(2)25)11-17(15)28-20(24)23-18(26)19-22-14-6-4-5-7-16(14)27-19/h1,4-9,11H,10H2,2H3,(H,21,25)/b23-20-

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)=97.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.00648  SlogP: 3.99641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014781  Sterimol/B1: 2.51515  Sterimol/B2: 2.84846  Sterimol/B3: 3.86898
  Sterimol/B4: 8.3749  Sterimol/L: 20.8945 
 
 Surface and Volume Properties
  Accessible surface: 657.772  Positive charged surface: 331.029  Negative charged surface: 326.743  Volume: 359.625
  Hydrophobic surface: 483.8  Hydrophilic surface: 173.972
 
 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.