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


NCID-ZINC01701068

 MMsINC code: MMs02330643
Type: Neutral
Formula: C12H11NO4S
SMILES:   s1c2c(cc([N+](=O)[O-])cc2)c(C)c1C(OCC)=O
InChI:   InChI=1/C12H11NO4S/c1-3-17-12(14)11-7(2)9-6-8(13(15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3

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)=62.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -4.69787  SlogP: 3.29462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118427  Sterimol/B1: 2.3761  Sterimol/B2: 2.51226  Sterimol/B3: 3.74523
  Sterimol/B4: 5.18625  Sterimol/L: 16.1248 
 
 Surface and Volume Properties
  Accessible surface: 468.793  Positive charged surface: 225.622  Negative charged surface: 237.497  Volume: 227.75
  Hydrophobic surface: 334.382  Hydrophilic surface: 134.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.