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


PUBCHEM-ZINC05779099

 MMsINC code: MMs03383231
Type: Neutral
Formula: C16H18N2O7S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccccc2[N+](=O)[O-])C)CC1
InChI:   InChI=1/C16H18N2O7S/c1-17(13-8-9-26(23,24)11-13)15(19)10-25-16(20)7-6-12-4-2-3-5-14(12)18(21)22/h2-7,13H,8-11H2,1H3/b7-6+/t13-/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)=93.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.393 g/mol  logS: -3.59102  SlogP: 0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248678  Sterimol/B1: 2.74279  Sterimol/B2: 3.15954  Sterimol/B3: 3.93614
  Sterimol/B4: 6.53292  Sterimol/L: 19.6617 
 
 Surface and Volume Properties
  Accessible surface: 619.76  Positive charged surface: 305.564  Negative charged surface: 314.196  Volume: 322.875
  Hydrophobic surface: 393.504  Hydrophilic surface: 226.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.