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ASINEX-ZINC00126180

 MMsINC code: MMs00079243
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O6S/c12-9(13)5-6-10-18(16,17)8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -1.89085  SlogP: 0.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20046  Sterimol/B1: 2.89008  Sterimol/B2: 2.9808  Sterimol/B3: 5.45797
  Sterimol/B4: 5.53203  Sterimol/L: 12.4928 
 
 Surface and Volume Properties
  Accessible surface: 437.534  Positive charged surface: 207.148  Negative charged surface: 230.386  Volume: 211
  Hydrophobic surface: 208.753  Hydrophilic surface: 228.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00079244
ASINEX-ZINC00126180