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PUBCHEM-ZINC05742505

 MMsINC code: MMs03368507
Type: Neutral
Formula: C9H9NO5S
SMILES:   S(=O)(CC(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO5S/c1-15-9(11)6-16(14)8-5-3-2-4-7(8)10(12)13/h2-5H,6H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.239 g/mol  logS: -2.87345  SlogP: 0.8754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538961  Sterimol/B1: 2.34546  Sterimol/B2: 3.89016  Sterimol/B3: 3.89473
  Sterimol/B4: 5.07798  Sterimol/L: 13.6597 
 
 Surface and Volume Properties
  Accessible surface: 419.165  Positive charged surface: 232.139  Negative charged surface: 187.027  Volume: 196.875
  Hydrophobic surface: 276.055  Hydrophilic surface: 143.11
 
 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.