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


OAKWOOD-ZINC02390207

 MMsINC code: MMs02543670
Type: Neutral
Formula: C7H7IS
SMILES:   Ic1ccc(SC)cc1
InChI:   InChI=1/C7H7IS/c1-9-7-4-2-6(8)3-5-7/h2-5H,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)=23.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.103 g/mol  logS: -3.3978  SlogP: 3.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186265  Sterimol/B1: 2.37468  Sterimol/B2: 2.37532  Sterimol/B3: 3.7903
  Sterimol/B4: 4.08588  Sterimol/L: 12.0167 
 
 Surface and Volume Properties
  Accessible surface: 348.579  Positive charged surface: 123.17  Negative charged surface: 225.408  Volume: 162.375
  Hydrophobic surface: 305.686  Hydrophilic surface: 42.893
 
 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.