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


NCID-ZINC05890701

 MMsINC code: MMs02510620
Type: Neutral
Formula: C21H15ClN2O3S
SMILES:   Clc1ccccc1C1=Nc2c(S(=O)C(C1)c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C21H15ClN2O3S/c22-17-6-2-1-5-16(17)19-13-21(14-9-11-15(12-10-14)24(25)26)28(27)20-8-4-3-7-18(20)23-19/h1-12,21H,13H2/t21-,28+/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)=200.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.881 g/mol  logS: -7.22177  SlogP: 5.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356823  Sterimol/B1: 4.2927  Sterimol/B2: 4.48453  Sterimol/B3: 4.81998
  Sterimol/B4: 6.51162  Sterimol/L: 13.7263 
 
 Surface and Volume Properties
  Accessible surface: 564.93  Positive charged surface: 254.009  Negative charged surface: 310.921  Volume: 344.875
  Hydrophobic surface: 435.584  Hydrophilic surface: 129.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.