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


PUBCHEM-ZINC02952598

 MMsINC code: MMs02965824
Type: Neutral
Formula: C25H18N2O8S2
SMILES:   S(=O)(=O)(c1ccc(cc1)Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c
c1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C25H18N2O8S2/c28-26(29)20-5-13-24(14-6-20)36(32,33)22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)37(34,35)25-15-7-21(8-16-25)27(30)31/h1-16H,17H2

Download   format file 
Drug Similarity  |  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)=146.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.557 g/mol  logS: -9.01082  SlogP: 4.75937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043677  Sterimol/B1: 2.42095  Sterimol/B2: 3.62597  Sterimol/B3: 4.70188
  Sterimol/B4: 4.81758  Sterimol/L: 23.9716 
 
 Surface and Volume Properties
  Accessible surface: 770.081  Positive charged surface: 284.173  Negative charged surface: 485.908  Volume: 441.375
  Hydrophobic surface: 489.952  Hydrophilic surface: 280.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.