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


ASINEX-ZINC04188526

 MMsINC code: MMs00316364
Type: Neutral
Formula: C10H10BrNO4S
SMILES:   Brc1ccc(NC(=O)CS(=O)CC(O)=O)cc1
InChI:   InChI=1/C10H10BrNO4S/c11-7-1-3-8(4-2-7)12-9(13)5-17(16)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/t17-/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)=48.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.163 g/mol  logS: -2.93385  SlogP: 1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225327  Sterimol/B1: 2.36494  Sterimol/B2: 3.06369  Sterimol/B3: 3.76564
  Sterimol/B4: 4.66915  Sterimol/L: 17.4075 
 
 Surface and Volume Properties
  Accessible surface: 489.379  Positive charged surface: 244.646  Negative charged surface: 244.733  Volume: 235.375
  Hydrophobic surface: 321.155  Hydrophilic surface: 168.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00316365
ASINEX-ZINC04188526