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ALFAAESAR-ZINC01908984

 MMsINC code: MMs00022299
Type: Neutral
Formula: C6H6N2O6S
SMILES:   S(O)(=O)(=O)c1cc(N)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=49.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.188 g/mol  logS: -1.58411  SlogP: -0.4364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476358  Sterimol/B1: 2.48881  Sterimol/B2: 3.0946  Sterimol/B3: 3.40096
  Sterimol/B4: 6.50956  Sterimol/L: 10.455 
 
 Surface and Volume Properties
  Accessible surface: 369.567  Positive charged surface: 157.057  Negative charged surface: 212.51  Volume: 161.75
  Hydrophobic surface: 78.2556  Hydrophilic surface: 291.3114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00022300
ALFAAESAR-ZINC01908984