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


NCID-ZINC01557886

 MMsINC code: MMs02220968
Type: Neutral
Formula: C10H14OS
SMILES:   S(OC(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H14OS/c1-10(2,3)11-12-9-7-5-4-6-8-9/h4-8H,1-3H3

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)=53.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -3.64247  SlogP: 3.5088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973791  Sterimol/B1: 2.43099  Sterimol/B2: 2.60392  Sterimol/B3: 4.64388
  Sterimol/B4: 4.64709  Sterimol/L: 12.2577 
 
 Surface and Volume Properties
  Accessible surface: 408.437  Positive charged surface: 242.486  Negative charged surface: 165.951  Volume: 190.125
  Hydrophobic surface: 347.968  Hydrophilic surface: 60.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.