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


ENAMINE-ZINC03501779

 MMsINC code: MMs01477104
Type: Neutral
Formula: C17H13ClN6O2S
SMILES:   Clc1cc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)c(cc1)C#N
InChI:   InChI=1/C17H13ClN6O2S/c1-26-14-6-4-13(5-7-14)24-17(21-22-23-24)27-10-16(25)20-15-8-12(18)3-2-11(15)9-19/h2-8H,10H2,1H3,(H,20,25)

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)=118.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.85 g/mol  logS: -5.8085  SlogP: 2.92678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209831  Sterimol/B1: 2.93041  Sterimol/B2: 2.95642  Sterimol/B3: 2.96779
  Sterimol/B4: 9.26731  Sterimol/L: 17.3297 
 
 Surface and Volume Properties
  Accessible surface: 646.884  Positive charged surface: 302.34  Negative charged surface: 310.438  Volume: 340
  Hydrophobic surface: 458.101  Hydrophilic surface: 188.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.