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


MAYBRIDGE-ZINC01035969

 MMsINC code: MMs02151529
Type: Neutral
Formula: C16H14Cl2N2O6S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(O)=O)cc1C
InChI:   InChI=1/C16H14Cl2N2O6S/c1-9-6-15(13(18)8-12(9)17)27(25,26)19-14(16(21)22)7-10-2-4-11(5-3-10)20(23)24/h2-6,8,14,19H,7H2,1H3,(H,21,22)/t14-/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)=61.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.268 g/mol  logS: -5.46735  SlogP: 3.18419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314009  Sterimol/B1: 2.35487  Sterimol/B2: 3.06749  Sterimol/B3: 6.10202
  Sterimol/B4: 9.23792  Sterimol/L: 12.9508 
 
 Surface and Volume Properties
  Accessible surface: 540.805  Positive charged surface: 215.118  Negative charged surface: 325.688  Volume: 334.625
  Hydrophobic surface: 325.067  Hydrophilic surface: 215.738
 
 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


MMs02151530
MAYBRIDGE-ZINC01035969