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


MAYBRIDGE-ZINC01025382

 MMsINC code: MMs02148305
Type: Neutral
Formula: C17H15BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)NCc2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C17H15BrN2O3S/c1-12-16(17(20-23-12)13-6-3-2-4-7-13)11-19-24(21,22)15-9-5-8-14(18)10-15/h2-10,19H,11H2,1H3

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)=37.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.288 g/mol  logS: -5.43607  SlogP: 4.15742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118695  Sterimol/B1: 2.42231  Sterimol/B2: 4.69632  Sterimol/B3: 5.38533
  Sterimol/B4: 8.25451  Sterimol/L: 15.1268 
 
 Surface and Volume Properties
  Accessible surface: 582.647  Positive charged surface: 238.208  Negative charged surface: 344.439  Volume: 326.5
  Hydrophobic surface: 485.946  Hydrophilic surface: 96.701
 
 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.