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


ENAMINE-ZINC00242293

 MMsINC code: MMs01227453
Type: Neutral
Formula: C13H10BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C13H10BrNO3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)

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)=20.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.197 g/mol  logS: -4.66835  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120969  Sterimol/B1: 3.31514  Sterimol/B2: 3.84145  Sterimol/B3: 5.24253
  Sterimol/B4: 5.24577  Sterimol/L: 14.6683 
 
 Surface and Volume Properties
  Accessible surface: 498.545  Positive charged surface: 184.514  Negative charged surface: 314.031  Volume: 257.25
  Hydrophobic surface: 405.104  Hydrophilic surface: 93.441
 
 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


MMs01227454
ENAMINE-ZINC00242293