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


ASINEX-ZINC00824114

 MMsINC code: MMs00182148
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)N)cc1
InChI:   InChI=1/C14H13BrN2O3S/c15-11-6-8-12(9-7-11)17(10-14(16)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,18)

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)=61.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -4.49125  SlogP: 2.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176178  Sterimol/B1: 3.40644  Sterimol/B2: 4.60631  Sterimol/B3: 5.08294
  Sterimol/B4: 6.90206  Sterimol/L: 13.4106 
 
 Surface and Volume Properties
  Accessible surface: 529.658  Positive charged surface: 242.503  Negative charged surface: 287.155  Volume: 286.5
  Hydrophobic surface: 385.717  Hydrophilic surface: 143.941
 
 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.