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


ACROSORGANICS-ZINC01692445

MMsINC code: MMs00011124

Type: Neutral
Formula: C5H6S
SMILES:   s1cc(cc1)C
InChI:   InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,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)=12.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.169 g/mol  logS: -1.1991  SlogP: 2.05652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477695  Sterimol/B1: 2.18256  Sterimol/B2: 2.51184  Sterimol/B3: 2.99167
  Sterimol/B4: 4.06721  Sterimol/L: 8.22905 
 
 Surface and Volume Properties
  Accessible surface: 262.238  Positive charged surface: 119.174  Negative charged surface: 143.064  Volume: 100.625
  Hydrophobic surface: 262.238  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.