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PUBCHEM-ZINC04763110

 MMsINC code: MMs03167843
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(C1OC(C)C(O)C(O)C1O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -3.08831  SlogP: 0.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103992  Sterimol/B1: 2.09199  Sterimol/B2: 2.49885  Sterimol/B3: 4.34184
  Sterimol/B4: 7.11689  Sterimol/L: 12.9712 
 
 Surface and Volume Properties
  Accessible surface: 477.056  Positive charged surface: 269.75  Negative charged surface: 207.306  Volume: 251.625
  Hydrophobic surface: 253.562  Hydrophilic surface: 223.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.