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


OTAVA-ZINC03074066

 MMsINC code: MMs02581921
Type: Neutral
Formula: C12H9Br2NO3S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChI:   InChI=1/C12H9Br2NO3S/c13-8-1-4-10(5-2-8)19(17,18)15-9-3-6-12(16)11(14)7-9/h1-7,15-16H

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)=36.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.082 g/mol  logS: -4.86555  SlogP: 3.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180314  Sterimol/B1: 2.80824  Sterimol/B2: 4.81064  Sterimol/B3: 4.99062
  Sterimol/B4: 5.33349  Sterimol/L: 13.3827 
 
 Surface and Volume Properties
  Accessible surface: 505.159  Positive charged surface: 177.331  Negative charged surface: 327.828  Volume: 272
  Hydrophobic surface: 378.861  Hydrophilic surface: 126.298
 
 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.