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PUBCHEM-ZINC06070010

 MMsINC code: MMs03522907
Type: Neutral
Formula: C7H6N2O7S
SMILES:   S(O)(=O)(=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C7H6N2O7S/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17(14,15)16/h2-3H,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.198 g/mol  logS: -3.17588  SlogP: 0.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524566  Sterimol/B1: 2.17884  Sterimol/B2: 2.53701  Sterimol/B3: 3.27082
  Sterimol/B4: 7.70852  Sterimol/L: 11.3896 
 
 Surface and Volume Properties
  Accessible surface: 382.041  Positive charged surface: 121.071  Negative charged surface: 260.97  Volume: 180.125
  Hydrophobic surface: 138.357  Hydrophilic surface: 243.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03522908
PUBCHEM-ZINC06070010