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PUBCHEM-ZINC04742751

 MMsINC code: MMs03164903
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H14N2O4S/c1-10-5-3-6-11(2)14(10)15-21(19,20)13-8-4-7-12(9-13)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1362 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: 0.388272  Sterimol/B1: 2.31543  Sterimol/B2: 4.62165  Sterimol/B3: 5.27699
  Sterimol/B4: 6.86485  Sterimol/L: 11.5237 
 
 Surface and Volume Properties
  Accessible surface: 478.249  Positive charged surface: 226.308  Negative charged surface: 251.941  Volume: 264
  Hydrophobic surface: 332.599  Hydrophilic surface: 145.65
 
 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.