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


LOPAC-ZINC04689153

 MMsINC code: MMs02126463
Type: Neutral
Formula: C12H11ClN2O5S
SMILES:   Clc1cc(NCc2occc2)c(cc1OS(=O)N)C(O)=O
InChI:   InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-19-7)8(12(16)17)4-11(9)20-21(14)18/h1-5,15H,6,14H2,(H,16,17)/t21-/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)=76.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.748 g/mol  logS: -3.91337  SlogP: 2.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039435  Sterimol/B1: 2.8768  Sterimol/B2: 3.53871  Sterimol/B3: 4.65856
  Sterimol/B4: 5.98855  Sterimol/L: 16.492 
 
 Surface and Volume Properties
  Accessible surface: 525.397  Positive charged surface: 274.259  Negative charged surface: 251.137  Volume: 259.875
  Hydrophobic surface: 300.108  Hydrophilic surface: 225.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02126464
LOPAC-ZINC04689153