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PUBCHEM-ZINC05621402

 MMsINC code: MMs03326776
Type: Neutral
Formula: C9H10N2O6S
SMILES:   [SH]1=[CH]C(=CC([N+](=O)[O-])C1=O)CC(NC=O)C(O)=O
InChI:   InChI=1/C9H10N2O6S/c12-4-10-6(8(13)14)1-5-2-7(11(16)17)9(15)18-3-5/h2-4,6-7,18H,1H2,(H,10,12)(H,13,14)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.18904  SlogP: -1.33571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232657  Sterimol/B1: 2.69016  Sterimol/B2: 3.348  Sterimol/B3: 4.43074
  Sterimol/B4: 5.591  Sterimol/L: 11.9625 
 
 Surface and Volume Properties
  Accessible surface: 430.317  Positive charged surface: 202.752  Negative charged surface: 227.565  Volume: 211.125
  Hydrophobic surface: 155.879  Hydrophilic surface: 274.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03326777
PUBCHEM-ZINC05621402