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


ENAMINE-ZINC03212399

 MMsINC code: MMs01308100
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(N(O)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O5S/c1-10-2-4-12(5-3-10)15(18)21(19,20)13-8-6-11(7-9-13)14(16)17/h2-9,18H,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)=124.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -4.11426  SlogP: 2.48772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997986  Sterimol/B1: 3.05191  Sterimol/B2: 3.35347  Sterimol/B3: 4.48711
  Sterimol/B4: 6.89506  Sterimol/L: 14.3935 
 
 Surface and Volume Properties
  Accessible surface: 484.513  Positive charged surface: 204.001  Negative charged surface: 280.512  Volume: 253
  Hydrophobic surface: 308.968  Hydrophilic surface: 175.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.