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


IFLAB-ZINC00670905

 MMsINC code: MMs01979829
Type: Neutral
Formula: C28H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C28H24N2O3S/c31-28(27(22-10-3-1-4-11-22)23-12-5-2-6-13-23)29-24-15-17-25(18-16-24)34(32,33)30-20-19-21-9-7-8-14-26(21)30/h1-18,27H,19-20H2,(H,29,31)

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)=142.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.577 g/mol  logS: -6.98009  SlogP: 5.20857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729352  Sterimol/B1: 2.31398  Sterimol/B2: 3.82735  Sterimol/B3: 4.86037
  Sterimol/B4: 9.32295  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 750.056  Positive charged surface: 411.246  Negative charged surface: 338.81  Volume: 439.875
  Hydrophobic surface: 670.55  Hydrophilic surface: 79.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.