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PUBCHEM-ZINC03893888

 MMsINC code: MMs03083593
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H18N2O5S/c1-10-7-11(2)16(12(3)8-10)24(21,22)17-14-6-5-13(18(19)20)9-15(14)23-4/h5-9,17H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -4.68219  SlogP: 3.32946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330767  Sterimol/B1: 2.38632  Sterimol/B2: 4.10077  Sterimol/B3: 6.14691
  Sterimol/B4: 7.46163  Sterimol/L: 13.1977 
 
 Surface and Volume Properties
  Accessible surface: 544.563  Positive charged surface: 304.249  Negative charged surface: 240.315  Volume: 303.375
  Hydrophobic surface: 399.893  Hydrophilic surface: 144.67
 
 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.