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PUBCHEM-ZINC05557817

 MMsINC code: MMs03306344
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H14N2O4S/c1-10-5-3-4-6-13(10)15-21(19,20)12-8-7-11(2)14(9-12)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.15789  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252818  Sterimol/B1: 2.54109  Sterimol/B2: 3.43563  Sterimol/B3: 6.17973
  Sterimol/B4: 6.46859  Sterimol/L: 12.033 
 
 Surface and Volume Properties
  Accessible surface: 486.278  Positive charged surface: 229.333  Negative charged surface: 256.945  Volume: 262.375
  Hydrophobic surface: 347.111  Hydrophilic surface: 139.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.