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


CHEMBLOCK-ZINC04753346

 MMsINC code: MMs00577099
Type: Neutral
Formula: C18H16ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)Cc2nc(on2)C(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C18H16ClN3O4S/c1-12(13-5-3-2-4-6-13)20-17(23)18-21-16(22-26-18)11-27(24,25)15-9-7-14(19)8-10-15/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m1/s1

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)=83.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.862 g/mol  logS: -5.21401  SlogP: 3.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269387  Sterimol/B1: 2.16164  Sterimol/B2: 2.28648  Sterimol/B3: 4.63709
  Sterimol/B4: 6.1973  Sterimol/L: 21.7781 
 
 Surface and Volume Properties
  Accessible surface: 661.614  Positive charged surface: 294.347  Negative charged surface: 367.266  Volume: 345.5
  Hydrophobic surface: 488.432  Hydrophilic surface: 173.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.