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


IBS-ZINC00852617

 MMsINC code: MMs01758209
Type: Neutral
Formula: C20H14ClN3O4S
SMILES:   Clc1ccc(nc1)NS(=O)(=O)c1ccc(cc1)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H14ClN3O4S/c21-14-7-10-18(22-11-14)23-29(27,28)15-8-5-13(6-9-15)12-24-19(25)16-3-1-2-4-17(16)20(24)26/h1-11H,12H2,(H,22,23)

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)=38.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.868 g/mol  logS: -5.15188  SlogP: 3.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701114  Sterimol/B1: 3.29459  Sterimol/B2: 4.73768  Sterimol/B3: 5.55858
  Sterimol/B4: 5.82345  Sterimol/L: 18.211 
 
 Surface and Volume Properties
  Accessible surface: 644.691  Positive charged surface: 300.84  Negative charged surface: 343.851  Volume: 356.875
  Hydrophobic surface: 476.214  Hydrophilic surface: 168.477
 
 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.