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PUBCHEM-ZINC02150326

 MMsINC code: MMs02876997
Type: Neutral
Formula: C9H8N2O6S
SMILES:   S(CCC(O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O6S/c12-9(13)3-4-18-8-2-1-6(10(14)15)5-7(8)11(16)17/h1-2,5H,3-4H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.237 g/mol  logS: -3.8645  SlogP: 2.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108903  Sterimol/B1: 2.37468  Sterimol/B2: 2.37591  Sterimol/B3: 3.01026
  Sterimol/B4: 6.69352  Sterimol/L: 14.973 
 
 Surface and Volume Properties
  Accessible surface: 441.994  Positive charged surface: 177.139  Negative charged surface: 264.855  Volume: 207.5
  Hydrophobic surface: 164.299  Hydrophilic surface: 277.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02876998
PUBCHEM-ZINC02150326