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


CHEMBLOCK-ZINC03618804

 MMsINC code: MMs00538080
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S(CCO)c1cc([N+](=O)[O-])ccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C16H16N2O4S/c19-8-9-23-15-10-13(18(21)22)6-7-14(15)16(20)17-11-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,17,20)

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)=89.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.908  SlogP: 2.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417607  Sterimol/B1: 3.61674  Sterimol/B2: 3.62537  Sterimol/B3: 4.59088
  Sterimol/B4: 6.69795  Sterimol/L: 17.4133 
 
 Surface and Volume Properties
  Accessible surface: 583.712  Positive charged surface: 313.076  Negative charged surface: 270.637  Volume: 297.875
  Hydrophobic surface: 388.868  Hydrophilic surface: 194.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.