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


PUBCHEM-ZINC05442487

 MMsINC code: MMs03270160
Type: Neutral
Formula: C10H14NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)OC
InChI:   InChI=1/C10H14NO5PS/c1-8(2)15-17(18,14-3)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t17-/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)=60.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.264 g/mol  logS: -4.26595  SlogP: 3.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595822  Sterimol/B1: 2.70835  Sterimol/B2: 4.19637  Sterimol/B3: 4.44115
  Sterimol/B4: 4.4825  Sterimol/L: 14.8755 
 
 Surface and Volume Properties
  Accessible surface: 483.803  Positive charged surface: 253.928  Negative charged surface: 229.875  Volume: 244.625
  Hydrophobic surface: 298.916  Hydrophilic surface: 184.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.