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


OAKWOOD-ZINC04255842

 MMsINC code: MMs02550396
Type: Neutral
Formula: C8H9S2-
SMILES:   S(CC)c1ccc([S-])cc1
InChI:   InChI=1/C8H10S2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3/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)=10.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.292 g/mol  logS: -3.88527  SlogP: 2.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436406  Sterimol/B1: 2.91691  Sterimol/B2: 3.36005  Sterimol/B3: 3.78249
  Sterimol/B4: 3.89355  Sterimol/L: 12.7912 
 
 Surface and Volume Properties
  Accessible surface: 367.607  Positive charged surface: 169.599  Negative charged surface: 198.008  Volume: 165.625
  Hydrophobic surface: 238.511  Hydrophilic surface: 129.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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:  
   

Ions/Tautomers related molecules


MMs02550397
OAKWOOD-ZINC04255842