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


ACROSORGANICS-ZINC05138975

 MMsINC code: MMs00018681
Type: Neutral
Formula: C9H12S
SMILES:   SCCCc1ccccc1
InChI:   InChI=1/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

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)=22.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -2.61014  SlogP: 2.54897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759693  Sterimol/B1: 3.19635  Sterimol/B2: 3.32093  Sterimol/B3: 3.61748
  Sterimol/B4: 3.61783  Sterimol/L: 12.5929 
 
 Surface and Volume Properties
  Accessible surface: 371.227  Positive charged surface: 216.528  Negative charged surface: 154.698  Volume: 163.875
  Hydrophobic surface: 314.553  Hydrophilic surface: 56.674
 
 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.