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


ASINEX-ZINC00360211

 MMsINC code: MMs00124090
Type: Neutral
Formula: C14H15NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C14H15NO2S/c1-11-6-8-14(9-7-11)18(16,17)15-13-5-3-4-12(2)10-13/h3-10,15H,1-2H3

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)=38.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.99456  SlogP: 3.10424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210545  Sterimol/B1: 2.54155  Sterimol/B2: 3.8005  Sterimol/B3: 3.94975
  Sterimol/B4: 7.34038  Sterimol/L: 12.6167 
 
 Surface and Volume Properties
  Accessible surface: 482.207  Positive charged surface: 263.805  Negative charged surface: 218.402  Volume: 248.125
  Hydrophobic surface: 402.416  Hydrophilic surface: 79.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.