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


PUBCHEM-ZINC01019538

 MMsINC code: MMs02758583
Type: Neutral
Formula: C12H10S
SMILES:   Sc1c2CCc3c2c(cc1)ccc3
InChI:   InChI=1/C12H10S/c13-11-7-5-9-3-1-2-8-4-6-10(11)12(8)9/h1-3,5,7,13H,4,6H2

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)=49.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.278 g/mol  logS: -4.81309  SlogP: 3.22704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436344  Sterimol/B1: 2.25991  Sterimol/B2: 2.61724  Sterimol/B3: 4.23879
  Sterimol/B4: 5.02077  Sterimol/L: 11.367 
 
 Surface and Volume Properties
  Accessible surface: 376.22  Positive charged surface: 201.174  Negative charged surface: 163.975  Volume: 183.375
  Hydrophobic surface: 327.61  Hydrophilic surface: 48.61
 
 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.