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


NCID-ZINC05008993

 MMsINC code: MMs02427347
Type: Neutral
Formula: C11H22S
SMILES:   SC1CCC(CC1C)C(C)(C)C
InChI:   InChI=1/C11H22S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h8-10,12H,5-7H2,1-4H3/t8-,9+,10-/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)=59.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -4.31279  SlogP: 3.7671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300207  Sterimol/B1: 2.45719  Sterimol/B2: 3.0247  Sterimol/B3: 4.38028
  Sterimol/B4: 5.92237  Sterimol/L: 10.0993 
 
 Surface and Volume Properties
  Accessible surface: 382.359  Positive charged surface: 260.445  Negative charged surface: 121.914  Volume: 208.375
  Hydrophobic surface: 275.423  Hydrophilic surface: 106.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.