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ACROSORGANICS-ZINC04244892

 MMsINC code: MMs00016819
Type: Neutral
Formula: C6H6N2O5S
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=47.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.189 g/mol  logS: -1.94606  SlogP: -0.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042824  Sterimol/B1: 2.65839  Sterimol/B2: 2.73242  Sterimol/B3: 2.95223
  Sterimol/B4: 6.1123  Sterimol/L: 10.617 
 
 Surface and Volume Properties
  Accessible surface: 355.981  Positive charged surface: 139.436  Negative charged surface: 216.545  Volume: 155.625
  Hydrophobic surface: 107.301  Hydrophilic surface: 248.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00016820
ACROSORGANICS-ZINC04244892