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


MAYBRIDGE-ZINC00116228

 MMsINC code: MMs02134316
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1ccc(NCc2ccccc2)c1C(OC)=O
InChI:   InChI=1/C13H13NO2S/c1-16-13(15)12-11(7-8-17-12)14-9-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3

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)=42.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.13764  SlogP: 3.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930601  Sterimol/B1: 1.969  Sterimol/B2: 3.61565  Sterimol/B3: 3.61977
  Sterimol/B4: 8.37158  Sterimol/L: 13.3929 
 
 Surface and Volume Properties
  Accessible surface: 481.732  Positive charged surface: 280.014  Negative charged surface: 201.718  Volume: 233.375
  Hydrophobic surface: 437.412  Hydrophilic surface: 44.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.