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


PUBCHEM-ZINC05765827

 MMsINC code: MMs03379241
Type: Neutral
Formula: C11H16S2
SMILES:   S=C1C2CC(C1(C)C)C(=S)C2(C)C
InChI:   InChI=1/C11H16S2/c1-10(2)6-5-7(8(10)12)11(3,4)9(6)13/h6-7H,5H2,1-4H3/t6-,7-/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)=85.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -3.34313  SlogP: 3.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331092  Sterimol/B1: 3.40696  Sterimol/B2: 4.13251  Sterimol/B3: 4.80749
  Sterimol/B4: 5.22786  Sterimol/L: 9.75441 
 
 Surface and Volume Properties
  Accessible surface: 379.97  Positive charged surface: 191.842  Negative charged surface: 188.128  Volume: 209.75
  Hydrophobic surface: 205.77  Hydrophilic surface: 174.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.