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


PUBCHEM-ZINC03876741

 MMsINC code: MMs03083334
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H13N3O5S/c1-10(18)15-11-5-7-12(8-6-11)16-23(21,22)14-4-2-3-13(9-14)17(19)20/h2-9,16H,1H3,(H,15,18)

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)=68.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.0464  SlogP: 2.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13025  Sterimol/B1: 3.49629  Sterimol/B2: 3.76645  Sterimol/B3: 4.13677
  Sterimol/B4: 6.05633  Sterimol/L: 15.4955 
 
 Surface and Volume Properties
  Accessible surface: 538.114  Positive charged surface: 253.371  Negative charged surface: 284.742  Volume: 278
  Hydrophobic surface: 322.869  Hydrophilic surface: 215.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.