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


CHEMDIV-ZINC00252557

 MMsINC code: MMs00846393
Type: Neutral
Formula: C12H15NO2S
SMILES:   S1CC(NC1CCc1ccccc1)C(O)=O
InChI:   InChI=1/C12H15NO2S/c14-12(15)10-8-16-11(13-10)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11+/m1/s1

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)=39.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -2.40591  SlogP: 1.73487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710926  Sterimol/B1: 3.15883  Sterimol/B2: 3.56204  Sterimol/B3: 3.69809
  Sterimol/B4: 4.17677  Sterimol/L: 15.3603 
 
 Surface and Volume Properties
  Accessible surface: 465.526  Positive charged surface: 280.873  Negative charged surface: 184.652  Volume: 226.75
  Hydrophobic surface: 315.371  Hydrophilic surface: 150.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00846394
CHEMDIV-ZINC00252557