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


MAYBRIDGE-ZINC01040981

 MMsINC code: MMs02154058
Type: Neutral
Formula: C7H7BrINO2S
SMILES:   Ic1ccc(Br)cc1S(=O)(=O)NC
InChI:   InChI=1/C7H7BrINO2S/c1-10-13(11,12)7-4-5(8)2-3-6(7)9/h2-4,10H,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)=8.50125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.012 g/mol  logS: -3.30477  SlogP: 1.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199216  Sterimol/B1: 2.12579  Sterimol/B2: 4.18765  Sterimol/B3: 5.21294
  Sterimol/B4: 5.84146  Sterimol/L: 10.382 
 
 Surface and Volume Properties
  Accessible surface: 405.454  Positive charged surface: 144.519  Negative charged surface: 260.935  Volume: 208.75
  Hydrophobic surface: 331.497  Hydrophilic surface: 73.957
 
 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.