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


PUBCHEM-ZINC05490230

 MMsINC code: MMs03285007
Type: Neutral
Formula: C12H17NOS
SMILES:   S(=O)(NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C12H17NOS/c14-15(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h2,5-6,9-11,13H,1,3-4,7-8H2/t15-/m0/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)=39.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -2.84348  SlogP: 2.6315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921752  Sterimol/B1: 3.0237  Sterimol/B2: 3.38651  Sterimol/B3: 3.73139
  Sterimol/B4: 4.36563  Sterimol/L: 14.2933 
 
 Surface and Volume Properties
  Accessible surface: 447.538  Positive charged surface: 295.081  Negative charged surface: 152.457  Volume: 220.75
  Hydrophobic surface: 397.113  Hydrophilic surface: 50.425
 
 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.