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


PUBCHEM-ZINC02989532

 MMsINC code: MMs02975837
Type: Neutral
Formula: C16H11ClN4O5S2
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H11ClN4O5S2/c17-10-1-6-13(14(9-10)21(23)24)15(22)19-11-2-4-12(5-3-11)28(25,26)20-16-18-7-8-27-16/h1-9H,(H,18,20)(H,19,22)

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)=85.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.872 g/mol  logS: -6.0126  SlogP: 3.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680945  Sterimol/B1: 2.36179  Sterimol/B2: 3.5577  Sterimol/B3: 5.23753
  Sterimol/B4: 6.44499  Sterimol/L: 17.985 
 
 Surface and Volume Properties
  Accessible surface: 624.761  Positive charged surface: 257.835  Negative charged surface: 366.926  Volume: 336.625
  Hydrophobic surface: 411.457  Hydrophilic surface: 213.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.