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


IBS-ZINC02229790

 MMsINC code: MMs01809935
Type: Neutral
Formula: C20H16N4O3S
SMILES:   s1cccc1C(=O)NC1=N\C(\c2c1cccc2)=C(\C(=O)N1CCOCC1)/C#N
InChI:   InChI=1/C20H16N4O3S/c21-12-15(20(26)24-7-9-27-10-8-24)17-13-4-1-2-5-14(13)18(22-17)23-19(25)16-6-3-11-28-16/h1-6,11H,7-10H2,(H,22,23,25)/b17-15-

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)=104.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.439 g/mol  logS: -5.02645  SlogP: 2.03178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591058  Sterimol/B1: 2.44802  Sterimol/B2: 3.655  Sterimol/B3: 3.9876
  Sterimol/B4: 10.7829  Sterimol/L: 15.7653 
 
 Surface and Volume Properties
  Accessible surface: 629.679  Positive charged surface: 362.303  Negative charged surface: 267.376  Volume: 350
  Hydrophobic surface: 490.565  Hydrophilic surface: 139.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.