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


PUBCHEM-ZINC06415114

 MMsINC code: MMs03716365
Type: Neutral
Formula: C16H13BrN3O3S-
SMILES:   BrC=1C=CC2=NC(=O)C(NCCc3ccc(S(=O)([O-])=[NH])cc3)=C2C=1
InChI:   InChI=1/C16H14BrN3O3S/c17-11-3-6-14-13(9-11)15(16(21)20-14)19-8-7-10-1-4-12(5-2-10)24(18,22)23/h1-6,9H,7-8H2,(H3,18,19,20,21,22,23)/p-1

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)=67.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.268 g/mol  logS: -5.30064  SlogP: 1.98307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396927  Sterimol/B1: 2.44696  Sterimol/B2: 4.75594  Sterimol/B3: 4.83982
  Sterimol/B4: 4.88886  Sterimol/L: 18.896 
 
 Surface and Volume Properties
  Accessible surface: 602.128  Positive charged surface: 246.334  Negative charged surface: 355.794  Volume: 318.625
  Hydrophobic surface: 409.901  Hydrophilic surface: 192.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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.