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


ACROSORGANICS-ZINC02539289

 MMsINC code: MMs00014038
Type: Tautomer
Formula: C8H10S
SMILES:   Sc1cc(ccc1C)C
InChI:   InChI=1/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

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)=27.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -3.03725  SlogP: 2.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452035  Sterimol/B1: 2.41215  Sterimol/B2: 2.54187  Sterimol/B3: 4.05313
  Sterimol/B4: 4.38174  Sterimol/L: 9.68493 
 
 Surface and Volume Properties
  Accessible surface: 333.048  Positive charged surface: 184.734  Negative charged surface: 148.314  Volume: 146.25
  Hydrophobic surface: 287.903  Hydrophilic surface: 45.145
 
 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:  
   
Parent related molecule:


MMs00014037
ACROSORGANICS-ZINC02539289