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


PUBCHEM-ZINC05528026

 MMsINC code: MMs03298572
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(Oc1ccccc1[N+](=O)[O-])(=O)(=O)N1CC(CCC1)C
InChI:   InChI=1/C12H16N2O5S/c1-10-5-4-8-13(9-10)20(17,18)19-12-7-3-2-6-11(12)14(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1

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)=61.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -3.17737  SlogP: 1.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145378  Sterimol/B1: 2.27389  Sterimol/B2: 4.62402  Sterimol/B3: 5.01362
  Sterimol/B4: 5.18877  Sterimol/L: 12.903 
 
 Surface and Volume Properties
  Accessible surface: 454.641  Positive charged surface: 246.876  Negative charged surface: 207.764  Volume: 252.625
  Hydrophobic surface: 308.423  Hydrophilic surface: 146.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.