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


ASINEX-ZINC05018207

 MMsINC code: MMs00437208
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(CC(=O)Nc1ccccc1)CCO
InChI:   InChI=1/C10H13NO2S/c12-6-7-14-8-10(13)11-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)

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)=57.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -2.37631  SlogP: 1.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182796  Sterimol/B1: 2.69457  Sterimol/B2: 2.96792  Sterimol/B3: 3.36324
  Sterimol/B4: 4.43329  Sterimol/L: 16.0508 
 
 Surface and Volume Properties
  Accessible surface: 440.012  Positive charged surface: 286.584  Negative charged surface: 153.429  Volume: 202.25
  Hydrophobic surface: 311.895  Hydrophilic surface: 128.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.