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


CHEMDIV-ZINC00945474

 MMsINC code: MMs00859750
Type: Neutral
Formula: C19H15N5O4S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(cc2)C#N)cc1
InChI:   InChI=1/C19H15N5O4S/c1-28-18-10-17(21-12-22-18)24-29(26,27)16-8-6-15(7-9-16)23-19(25)14-4-2-13(11-20)3-5-14/h2-10,12H,1H3,(H,23,25)(H,21,22,24)

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)=47.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.426 g/mol  logS: -4.9434  SlogP: 2.40998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421039  Sterimol/B1: 2.05889  Sterimol/B2: 2.37629  Sterimol/B3: 4.514
  Sterimol/B4: 9.85033  Sterimol/L: 19.2584 
 
 Surface and Volume Properties
  Accessible surface: 650.926  Positive charged surface: 377.163  Negative charged surface: 273.763  Volume: 351.5
  Hydrophobic surface: 393.35  Hydrophilic surface: 257.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.