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


CHEMBLOCK-ZINC02545673

 MMsINC code: MMs00532859
Type: Ionized
Formula: C11H21O2S-
SMILES:   S(CCCCCCC(=O)[O-])CCCC
InChI:   InChI=1/C11H22O2S/c1-2-3-9-14-10-7-5-4-6-8-11(12)13/h2-10H2,1H3,(H,12,13)/p-1

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)=6.12595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.353 g/mol  logS: -2.88536  SlogP: 2.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197212  Sterimol/B1: 2.3747  Sterimol/B2: 2.37663  Sterimol/B3: 3.06049
  Sterimol/B4: 3.64717  Sterimol/L: 19.3841 
 
 Surface and Volume Properties
  Accessible surface: 513.611  Positive charged surface: 361.393  Negative charged surface: 152.218  Volume: 232.625
  Hydrophobic surface: 359.201  Hydrophilic surface: 154.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs00532858
CHEMBLOCK-ZINC02545673