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


OAKWOOD-ZINC02511084

 MMsINC code: MMs02544045
Type: Neutral
Formula: C9H12S
SMILES:   S(C)c1cc(C)c(cc1)C
InChI:   InChI=1/C9H12S/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,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)=34.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.35412  SlogP: 3.02534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320006  Sterimol/B1: 2.37963  Sterimol/B2: 2.51205  Sterimol/B3: 2.58062
  Sterimol/B4: 5.318  Sterimol/L: 11.2378 
 
 Surface and Volume Properties
  Accessible surface: 354.741  Positive charged surface: 191.844  Negative charged surface: 162.897  Volume: 164.875
  Hydrophobic surface: 311.942  Hydrophilic surface: 42.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.