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


BACHEM-ZINC02556758

 MMsINC code: MMs00483765
Type: Ionized
Formula: C13H17N2O5S-
SMILES:   S(NC(C(=O)[O-])COC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H18N2O5S/c1-13(2,3)20-8-9(12(16)17)14-21-11-7-5-4-6-10(11)15(18)19/h4-7,9,14H,8H2,1-3H3,(H,16,17)/p-1/t9-/m0/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)=80.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.354 g/mol  logS: -4.27436  SlogP: 1.1251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106929  Sterimol/B1: 2.46466  Sterimol/B2: 4.04464  Sterimol/B3: 5.75828
  Sterimol/B4: 6.01863  Sterimol/L: 14.3274 
 
 Surface and Volume Properties
  Accessible surface: 538.007  Positive charged surface: 268.397  Negative charged surface: 269.61  Volume: 277.875
  Hydrophobic surface: 334.977  Hydrophilic surface: 203.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00483764
BACHEM-ZINC02556758