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


PUBCHEM-ZINC04823490

 MMsINC code: MMs03175465
Type: Neutral
Formula: C14H22S
SMILES:   S(CCC=1C2CC(CC=1)C2(C)C)CC=C
InChI:   InChI=1/C14H22S/c1-4-8-15-9-7-11-5-6-12-10-13(11)14(12,2)3/h4-5,12-13H,1,6-10H2,2-3H3/t12-,13-/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)=61.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -4.48962  SlogP: 4.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107538  Sterimol/B1: 2.20542  Sterimol/B2: 3.32897  Sterimol/B3: 3.92196
  Sterimol/B4: 6.21401  Sterimol/L: 14.9465 
 
 Surface and Volume Properties
  Accessible surface: 475.426  Positive charged surface: 266.462  Negative charged surface: 134.492  Volume: 250
  Hydrophobic surface: 349.336  Hydrophilic surface: 126.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.