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


ENAMINE-ZINC03428005

 MMsINC code: MMs01435749
Type: Neutral
Formula: C21H18ClN3O5S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3
)CC1
InChI:   InChI=1/C21H18ClN3O5S/c22-20-14-17(25(27)28)6-8-19(20)21(26)23-9-11-24(12-10-23)31(29,30)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2

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)=111.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.91 g/mol  logS: -6.68416  SlogP: 3.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806548  Sterimol/B1: 3.23877  Sterimol/B2: 4.47472  Sterimol/B3: 5.33924
  Sterimol/B4: 7.21894  Sterimol/L: 18.1703 
 
 Surface and Volume Properties
  Accessible surface: 671.454  Positive charged surface: 300.213  Negative charged surface: 360.17  Volume: 384.625
  Hydrophobic surface: 511.336  Hydrophilic surface: 160.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.