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PUBCHEM-ZINC06379113

 MMsINC code: MMs03692382
Type: Neutral
Formula: C11H9NO5S
SMILES:   S(=O)(C(C(OC)=O)=C=C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H9NO5S/c1-3-9(11(13)17-2)18(16)10-7-5-4-6-8(10)12(14)15/h4-7H,1H2,2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=64.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.261 g/mol  logS: -3.32218  SlogP: 1.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250302  Sterimol/B1: 2.18784  Sterimol/B2: 2.77251  Sterimol/B3: 5.57904
  Sterimol/B4: 6.88204  Sterimol/L: 11.1296 
 
 Surface and Volume Properties
  Accessible surface: 450.909  Positive charged surface: 240.532  Negative charged surface: 210.377  Volume: 224.125
  Hydrophobic surface: 288.712  Hydrophilic surface: 162.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.