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PUBCHEM-ZINC05980296

 MMsINC code: MMs03475618
Type: Neutral
Formula: C16H18N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OCC)ccc1OCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H18N2O6S/c1-3-23-12-9-10-15(24-4-2)13(11-12)17-25(21,22)16-8-6-5-7-14(16)18(19)20/h5-11,17H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.394 g/mol  logS: -4.59213  SlogP: 3.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10056  Sterimol/B1: 2.55663  Sterimol/B2: 3.83292  Sterimol/B3: 4.60353
  Sterimol/B4: 10.5823  Sterimol/L: 14.9134 
 
 Surface and Volume Properties
  Accessible surface: 585.131  Positive charged surface: 336.876  Negative charged surface: 248.255  Volume: 313.375
  Hydrophobic surface: 404.671  Hydrophilic surface: 180.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.