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


PUBCHEM-ZINC01166325

 MMsINC code: MMs02781717
Type: Neutral
Formula: C23H18N2O3S
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H18N2O3S/c26-23(18-8-2-1-3-9-18)24-19-13-15-20(16-14-19)29(27,28)25-22-12-6-10-17-7-4-5-11-21(17)22/h1-16,25H,(H,24,26)

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)=104.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -6.89459  SlogP: 4.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116576  Sterimol/B1: 3.78333  Sterimol/B2: 4.88368  Sterimol/B3: 5.06985
  Sterimol/B4: 7.20727  Sterimol/L: 16.9122 
 
 Surface and Volume Properties
  Accessible surface: 640.344  Positive charged surface: 320.093  Negative charged surface: 312.903  Volume: 366.125
  Hydrophobic surface: 527.187  Hydrophilic surface: 113.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.