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


NCID-ZINC01577042

 MMsINC code: MMs02235427
Type: Neutral
Formula: C12H10O3S
SMILES:   S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChI:   InChI=1/C12H10O3S/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8,13-14H

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)=59.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -2.77501  SlogP: 2.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115703  Sterimol/B1: 2.58578  Sterimol/B2: 2.86446  Sterimol/B3: 4.66659
  Sterimol/B4: 4.83666  Sterimol/L: 13.5459 
 
 Surface and Volume Properties
  Accessible surface: 425.654  Positive charged surface: 241.348  Negative charged surface: 184.306  Volume: 209.5
  Hydrophobic surface: 275.863  Hydrophilic surface: 149.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.