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


ASINEX-ZINC02566513

 MMsINC code: MMs00274951
Type: Neutral
Formula: C7H8O2S
SMILES:   s1c(C)c(cc1C(O)=O)C
InChI:   InChI=1/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)

Download   format file 
Drug Similarity  |  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)=17.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -1.63481  SlogP: 2.06314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303837  Sterimol/B1: 2.17998  Sterimol/B2: 2.40033  Sterimol/B3: 2.51177
  Sterimol/B4: 5.42354  Sterimol/L: 10.4369 
 
 Surface and Volume Properties
  Accessible surface: 333.214  Positive charged surface: 167.008  Negative charged surface: 166.206  Volume: 143
  Hydrophobic surface: 232.84  Hydrophilic surface: 100.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00274952
ASINEX-ZINC02566513