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


MAYBRIDGE-ZINC00142066

 MMsINC code: MMs02139763
Type: Neutral
Formula: C11H13NO2S
SMILES:   S1CC(OC(=O)Nc2ccccc2)CC1
InChI:   InChI=1/C11H13NO2S/c13-11(14-10-6-7-15-8-10)12-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)/t10-/m1/s1

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)=37.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -3.00628  SlogP: 2.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396111  Sterimol/B1: 2.58155  Sterimol/B2: 3.46262  Sterimol/B3: 3.66164
  Sterimol/B4: 4.28856  Sterimol/L: 14.3791 
 
 Surface and Volume Properties
  Accessible surface: 446.472  Positive charged surface: 280.47  Negative charged surface: 166.002  Volume: 210.25
  Hydrophobic surface: 343.542  Hydrophilic surface: 102.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.