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


CHEMDIV-ZINC00373828

 MMsINC code: MMs00849717
Type: Neutral
Formula: C11H10BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C11H10BrNO2S2/c1-8-4-2-3-5-9(8)13-17(14,15)11-7-6-10(12)16-11/h2-7,13H,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)=43.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.242 g/mol  logS: -4.57385  SlogP: 3.61982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325457  Sterimol/B1: 2.16587  Sterimol/B2: 2.98443  Sterimol/B3: 5.84716
  Sterimol/B4: 7.00667  Sterimol/L: 11.0553 
 
 Surface and Volume Properties
  Accessible surface: 467.458  Positive charged surface: 178.791  Negative charged surface: 288.668  Volume: 245.625
  Hydrophobic surface: 391.38  Hydrophilic surface: 76.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.