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


IBS-ZINC00495380

 MMsINC code: MMs01739732
Type: Neutral
Formula: C11H16NO4PS2
SMILES:   S(P(SCC)(=O)C(O)c1ccccc1[N+](=O)[O-])CC
InChI:   InChI=1/C11H16NO4PS2/c1-3-18-17(16,19-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/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)=89.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.358 g/mol  logS: -4.2006  SlogP: 3.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207343  Sterimol/B1: 2.53581  Sterimol/B2: 3.74238  Sterimol/B3: 4.94956
  Sterimol/B4: 6.36056  Sterimol/L: 13.3191 
 
 Surface and Volume Properties
  Accessible surface: 486.455  Positive charged surface: 250.777  Negative charged surface: 235.678  Volume: 271.875
  Hydrophobic surface: 281.893  Hydrophilic surface: 204.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.