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


PUBCHEM-ZINC05090236

 MMsINC code: MMs03198060
Type: Neutral
Formula: C14H14BrN3O3S
SMILES:   Brc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C14H14BrN3O3S/c15-10-1-3-11(4-2-10)17-9-14(19)18-12-5-7-13(8-6-12)22(16,20)21/h1-8,17H,9H2,(H,18,19)(H2,16,20,21)

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)=56.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.254 g/mol  logS: -4.49477  SlogP: 2.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195248  Sterimol/B1: 2.86289  Sterimol/B2: 3.30685  Sterimol/B3: 3.50094
  Sterimol/B4: 4.63223  Sterimol/L: 20.1092 
 
 Surface and Volume Properties
  Accessible surface: 581.614  Positive charged surface: 272.001  Negative charged surface: 309.613  Volume: 294.5
  Hydrophobic surface: 387.26  Hydrophilic surface: 194.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03198061
PUBCHEM-ZINC05090236