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


IFLAB-ZINC00148246

 MMsINC code: MMs01975762
Type: Neutral
Formula: C20H15NO2S
SMILES:   S(=O)(=O)(\C(=C/c1c2c(ccc1)cccc2)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C20H15NO2S/c1-15-9-11-18(12-10-15)24(22,23)19(14-21)13-17-7-4-6-16-5-2-3-8-20(16)17/h2-13H,1H3/b19-13+

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)=88.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.411 g/mol  logS: -6.59401  SlogP: 4.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732207  Sterimol/B1: 2.87671  Sterimol/B2: 4.16477  Sterimol/B3: 5.54772
  Sterimol/B4: 5.55319  Sterimol/L: 17.2433 
 
 Surface and Volume Properties
  Accessible surface: 569.801  Positive charged surface: 267.129  Negative charged surface: 292.025  Volume: 316
  Hydrophobic surface: 463.772  Hydrophilic surface: 106.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.