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


PUBCHEM-ZINC06554134

 MMsINC code: MMs03793076
Type: Tautomer
Formula: C22H16ClNO3S
SMILES:   Clc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1sccc1
InChI:   InChI=1/C22H16ClNO3S/c23-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)24(19)13-14-6-2-1-3-7-14/h1-12,19,25H,13H2/b20-18-/t19-/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)=104.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.893 g/mol  logS: -6.17146  SlogP: 5.3853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153808  Sterimol/B1: 2.97958  Sterimol/B2: 4.65305  Sterimol/B3: 4.67094
  Sterimol/B4: 6.88456  Sterimol/L: 13.9136 
 
 Surface and Volume Properties
  Accessible surface: 560.508  Positive charged surface: 276.283  Negative charged surface: 284.225  Volume: 358.875
  Hydrophobic surface: 438.555  Hydrophilic surface: 121.953
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03793074
PUBCHEM-ZINC06554134