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


ACROSORGANICS-ZINC01081482

 MMsINC code: MMs00008615
Type: Neutral
Formula: C9H8S
SMILES:   s1cc(c2c1cccc2)C
InChI:   InChI=1/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3

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)=28.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.229 g/mol  logS: -3.04578  SlogP: 3.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017984  Sterimol/B1: 2.19167  Sterimol/B2: 2.51231  Sterimol/B3: 2.83617
  Sterimol/B4: 5.60554  Sterimol/L: 10.1828 
 
 Surface and Volume Properties
  Accessible surface: 323.668  Positive charged surface: 154.41  Negative charged surface: 164.519  Volume: 150.75
  Hydrophobic surface: 323.668  Hydrophilic surface: 0
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.