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


ENAMINE-ZINC05702631

 MMsINC code: MMs01635884
Type: Neutral
Formula: C14H13NO6S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(Oc2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H13NO6S/c1-20-10-3-5-11(6-4-10)21-14-8-7-12(22(2,18)19)9-13(14)15(16)17/h3-9H,1-2H3

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)=94.2884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.325 g/mol  logS: -4.14889  SlogP: 2.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775083  Sterimol/B1: 2.99171  Sterimol/B2: 3.00602  Sterimol/B3: 4.50186
  Sterimol/B4: 6.75973  Sterimol/L: 15.834 
 
 Surface and Volume Properties
  Accessible surface: 532.034  Positive charged surface: 273.409  Negative charged surface: 258.626  Volume: 268.625
  Hydrophobic surface: 376.019  Hydrophilic surface: 156.015
 
 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.