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


PUBCHEM-ZINC06520211

 MMsINC code: MMs03778720
Type: Neutral
Formula: C14H15N3O6S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H15N3O6S/c1-9-12(19)15-14(20)16(8-23-7-6-18)13(9)24-11-5-3-2-4-10(11)17(21)22/h2-5,18H,6-8H2,1H3,(H,15,19,20)

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)=64.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -3.93034  SlogP: 1.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292357  Sterimol/B1: 2.2668  Sterimol/B2: 3.42303  Sterimol/B3: 6.54297
  Sterimol/B4: 7.5883  Sterimol/L: 13.3759 
 
 Surface and Volume Properties
  Accessible surface: 535.308  Positive charged surface: 299.126  Negative charged surface: 236.182  Volume: 291.75
  Hydrophobic surface: 286.427  Hydrophilic surface: 248.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.