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


NANOSIN-ZINC03108228

 MMsINC code: MMs02202672
Type: Neutral
Formula: C10H12O3S
SMILES:   S(Oc1ccc(cc1C)C)(=O)(=O)C=C
InChI:   InChI=1/C10H12O3S/c1-4-14(11,12)13-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3

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)=56.6149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.55572  SlogP: 2.15554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535905  Sterimol/B1: 2.84794  Sterimol/B2: 2.93812  Sterimol/B3: 3.11327
  Sterimol/B4: 5.87658  Sterimol/L: 12.2872 
 
 Surface and Volume Properties
  Accessible surface: 403.221  Positive charged surface: 201.265  Negative charged surface: 201.956  Volume: 195
  Hydrophobic surface: 297.331  Hydrophilic surface: 105.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.