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PUBCHEM-ZINC05644068

 MMsINC code: MMs03333142
Type: Neutral
Formula: C11H12N2O7S
SMILES:   S(=O)(CC(OC(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O7S/c1-7(2)20-11(14)6-21(19)10-4-3-8(12(15)16)5-9(10)13(17)18/h3-5,7H,6H2,1-2H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.29 g/mol  logS: -4.3181  SlogP: 1.5622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500779  Sterimol/B1: 3.47286  Sterimol/B2: 3.89426  Sterimol/B3: 3.90997
  Sterimol/B4: 5.01263  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 514.877  Positive charged surface: 237.595  Negative charged surface: 277.282  Volume: 250.875
  Hydrophobic surface: 256.709  Hydrophilic surface: 258.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.