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


CHEMDIV-ZINC02933069

 MMsINC code: MMs00893738
Type: Neutral
Formula: C26H23ClN4O3S
SMILES:   Clc1ccc(cc1)CNc1nc(SCC(=O)Nc2ccc(cc2)C(OCC)=O)nc2c1cccc2
InChI:   InChI=1/C26H23ClN4O3S/c1-2-34-25(33)18-9-13-20(14-10-18)29-23(32)16-35-26-30-22-6-4-3-5-21(22)24(31-26)28-15-17-7-11-19(27)12-8-17/h3-14H,2,15-16H2,1H3,(H,29,32)(H,28,30,31)

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)=94.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.014 g/mol  logS: -9.07284  SlogP: 6.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156417  Sterimol/B1: 3.06731  Sterimol/B2: 4.21811  Sterimol/B3: 4.90628
  Sterimol/B4: 7.82478  Sterimol/L: 27.5061 
 
 Surface and Volume Properties
  Accessible surface: 851.548  Positive charged surface: 472.821  Negative charged surface: 373.312  Volume: 459.5
  Hydrophobic surface: 661.325  Hydrophilic surface: 190.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.