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


CHEMSTAR-ZINC04181164

 MMsINC code: MMs01110654
Type: Neutral
Formula: C25H17ClN4O2S
SMILES:   Clc1ccccc1COc1ccccc1\C=C(\C#N)/c1sc(nn1)NC(=O)c1ccccc1
InChI:   InChI=1/C25H17ClN4O2S/c26-21-12-6-4-11-19(21)16-32-22-13-7-5-10-18(22)14-20(15-27)24-29-30-25(33-24)28-23(31)17-8-2-1-3-9-17/h1-14H,16H2,(H,28,30,31)/b20-14+

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)=128.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.956 g/mol  logS: -8.31171  SlogP: 6.35338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116902  Sterimol/B1: 2.88824  Sterimol/B2: 3.41553  Sterimol/B3: 6.50199
  Sterimol/B4: 7.60687  Sterimol/L: 21.5023 
 
 Surface and Volume Properties
  Accessible surface: 765.291  Positive charged surface: 340.129  Negative charged surface: 425.162  Volume: 424.5
  Hydrophobic surface: 610.043  Hydrophilic surface: 155.248
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.