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


CHEMBRIDGE-ZINC02840708

 MMsINC code: MMs00724347
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2sc3c(CCCC3)c2C(=O)N)cc1
InChI:   InChI=1/C20H20ClN3O3S/c21-12-5-7-13(8-6-12)24-10-11(9-16(24)25)19(27)23-20-17(18(22)26)14-3-1-2-4-15(14)28-20/h5-8,11H,1-4,9-10H2,(H2,22,26)(H,23,27)/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=71.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -5.30488  SlogP: 3.37074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645407  Sterimol/B1: 2.62511  Sterimol/B2: 4.78244  Sterimol/B3: 4.84491
  Sterimol/B4: 5.94305  Sterimol/L: 18.4824 
 
 Surface and Volume Properties
  Accessible surface: 651.625  Positive charged surface: 378.563  Negative charged surface: 273.062  Volume: 366.75
  Hydrophobic surface: 502.739  Hydrophilic surface: 148.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.