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PUBCHEM-ZINC04062642

 MMsINC code: MMs03088854
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OCC)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O5S/c1-3-22-15-10-12(17(18)19)6-9-14(15)16-23(20,21)13-7-4-11(2)5-8-13/h4-10,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -4.68846  SlogP: 3.10272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301942  Sterimol/B1: 1.99215  Sterimol/B2: 3.66237  Sterimol/B3: 5.99305
  Sterimol/B4: 9.42186  Sterimol/L: 12.7404 
 
 Surface and Volume Properties
  Accessible surface: 554.566  Positive charged surface: 286.478  Negative charged surface: 268.088  Volume: 290.75
  Hydrophobic surface: 371.259  Hydrophilic surface: 183.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.