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


PHARMEK-ZINC01812174

 MMsINC code: MMs02622341
Type: Neutral
Formula: C29H20ClN3O6S
SMILES:   Clc1ccc(NC=2c3c(S(=O)(=O)N(CC(=O)c4ccc([N+](=O)[O-])cc4)C=2C
(=O)c2ccccc2)cccc3)cc1
InChI:   InChI=1/C29H20ClN3O6S/c30-21-12-14-22(15-13-21)31-27-24-8-4-5-9-26(24)40(38,39)32(28(27)29(35)20-6-2-1-3-7-20)18-25(34)19-10-16-23(17-11-19)33(36)37/h1-17,31H,18H2

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)=207.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.013 g/mol  logS: -9.37158  SlogP: 5.799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0762591  Sterimol/B1: 2.57672  Sterimol/B2: 3.43584  Sterimol/B3: 4.3766
  Sterimol/B4: 11.2497  Sterimol/L: 20.0525 
 
 Surface and Volume Properties
  Accessible surface: 763.117  Positive charged surface: 329.579  Negative charged surface: 433.538  Volume: 482.875
  Hydrophobic surface: 577.792  Hydrophilic surface: 185.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.