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


ASINEX-ZINC04894778

 MMsINC code: MMs00397374
Type: Neutral
Formula: C13H13BrN2O4S
SMILES:   Brc1ccccc1N1C(=O)C(SCC(N)C(O)=O)CC1=O
InChI:   InChI=1/C13H13BrN2O4S/c14-7-3-1-2-4-9(7)16-11(17)5-10(12(16)18)21-6-8(15)13(19)20/h1-4,8,10H,5-6,15H2,(H,19,20)/t8-,10+/m1/s1

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)=77.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.227 g/mol  logS: -3.66852  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835552  Sterimol/B1: 2.33784  Sterimol/B2: 3.1344  Sterimol/B3: 5.86255
  Sterimol/B4: 6.75716  Sterimol/L: 14.776 
 
 Surface and Volume Properties
  Accessible surface: 543.711  Positive charged surface: 262.851  Negative charged surface: 280.86  Volume: 285.75
  Hydrophobic surface: 315.719  Hydrophilic surface: 227.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.