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PUBCHEM-ZINC02843016

 MMsINC code: MMs02935801
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1ccc(OCC)cc1
InChI:   InChI=1/C15H16N2O6S/c1-3-23-12-5-7-13(8-6-12)24(20,21)16-14-10-11(17(18)19)4-9-15(14)22-2/h4-10,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -4.26492  SlogP: 2.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272698  Sterimol/B1: 3.40338  Sterimol/B2: 5.46761  Sterimol/B3: 5.64408
  Sterimol/B4: 6.49119  Sterimol/L: 14.0082 
 
 Surface and Volume Properties
  Accessible surface: 560.81  Positive charged surface: 310.611  Negative charged surface: 250.199  Volume: 296.625
  Hydrophobic surface: 370.992  Hydrophilic surface: 189.818
 
 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.