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


PUBCHEM-ZINC05766295

 MMsINC code: MMs03379514
Type: Neutral
Formula: C21H32S
SMILES:   S(C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C
InChI:   InChI=1/C21H32S/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12+,17-9+,18-14-

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)=94.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.553 g/mol  logS: -8.59347  SlogP: 6.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146811  Sterimol/B1: 2.70382  Sterimol/B2: 3.61476  Sterimol/B3: 5.11086
  Sterimol/B4: 8.11774  Sterimol/L: 15.4945 
 
 Surface and Volume Properties
  Accessible surface: 640.828  Positive charged surface: 434.52  Negative charged surface: 206.308  Volume: 360
  Hydrophobic surface: 556.639  Hydrophilic surface: 84.189
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.