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


ENAMINE-ZINC02503444

 MMsINC code: MMs01251440
Type: Neutral
Formula: C12H11BrN2O4S
SMILES:   Brc1ccc(NC2SC(=O)N(CCC(O)=O)C2=O)cc1
InChI:   InChI=1/C12H11BrN2O4S/c13-7-1-3-8(4-2-7)14-10-11(18)15(12(19)20-10)6-5-9(16)17/h1-4,10,14H,5-6H2,(H,16,17)/t10-/m0/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)=26.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.2 g/mol  logS: -3.68079  SlogP: 2.3572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545011  Sterimol/B1: 2.77925  Sterimol/B2: 2.83499  Sterimol/B3: 4.43949
  Sterimol/B4: 4.76821  Sterimol/L: 17.8112 
 
 Surface and Volume Properties
  Accessible surface: 517.16  Positive charged surface: 229.079  Negative charged surface: 288.081  Volume: 266
  Hydrophobic surface: 296.494  Hydrophilic surface: 220.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01251441
ENAMINE-ZINC02503444