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


CHEMDIV-ZINC00640134

 MMsINC code: MMs00856247
Type: Neutral
Formula: C12H12BrNO3S2
SMILES:   Brc1sc(S(=O)(=O)NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C12H12BrNO3S2/c1-17-10-4-2-9(3-5-10)8-14-19(15,16)12-7-6-11(13)18-12/h2-7,14H,8H2,1H3

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)=31.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.268 g/mol  logS: -4.4078  SlogP: 3.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592738  Sterimol/B1: 3.61538  Sterimol/B2: 4.02058  Sterimol/B3: 4.33687
  Sterimol/B4: 4.61259  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 540.373  Positive charged surface: 243.198  Negative charged surface: 297.175  Volume: 272
  Hydrophobic surface: 442.819  Hydrophilic surface: 97.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.