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


PUBCHEM-ZINC05732387

 MMsINC code: MMs03363848
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S(=O)(CC(C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O5S/c1-7(2)6-18(17)10-4-3-8(11(13)14)5-9(10)12(15)16/h3-5,7H,6H2,1-2H3/t18-/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)=76.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -3.98626  SlogP: 2.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843962  Sterimol/B1: 3.16452  Sterimol/B2: 4.05989  Sterimol/B3: 4.15719
  Sterimol/B4: 4.6726  Sterimol/L: 13.9357 
 
 Surface and Volume Properties
  Accessible surface: 444.712  Positive charged surface: 203.973  Negative charged surface: 240.739  Volume: 223.25
  Hydrophobic surface: 231.157  Hydrophilic surface: 213.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.