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


CHEMBLOCK-ZINC02381273

 MMsINC code: MMs00531501
Type: Neutral
Formula: C15H13N3O6S
SMILES:   S(=O)(=O)(N1CCc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])c1ccc(cc1)
C
InChI:   InChI=1/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3

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)=88.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.35 g/mol  logS: -5.36055  SlogP: 2.56279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143229  Sterimol/B1: 2.51997  Sterimol/B2: 5.00162  Sterimol/B3: 5.42669
  Sterimol/B4: 6.01478  Sterimol/L: 14.8919 
 
 Surface and Volume Properties
  Accessible surface: 541.597  Positive charged surface: 227.259  Negative charged surface: 314.339  Volume: 292.25
  Hydrophobic surface: 335.089  Hydrophilic surface: 206.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.