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


PUBCHEM-ZINC03020563

 MMsINC code: MMs02981098
Type: Neutral
Formula: C20H14Cl2N2O5S
SMILES:   Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(S(=O)(=O)c3ccccc3Cl)cc2)ccc
1C
InChI:   InChI=1/C20H14Cl2N2O5S/c1-12-6-8-14(11-16(12)22)23-20(25)13-7-9-19(17(10-13)24(26)27)30(28,29)18-5-3-2-4-15(18)21/h2-11H,1H3,(H,23,25)

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)=117.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.313 g/mol  logS: -7.7387  SlogP: 5.29512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608774  Sterimol/B1: 4.20283  Sterimol/B2: 4.37625  Sterimol/B3: 4.83303
  Sterimol/B4: 5.54388  Sterimol/L: 18.9019 
 
 Surface and Volume Properties
  Accessible surface: 650.673  Positive charged surface: 256.981  Negative charged surface: 393.693  Volume: 374.75
  Hydrophobic surface: 508.118  Hydrophilic surface: 142.555
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.