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PUBCHEM-ZINC06919555

 MMsINC code: MMs03902627
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H16N2O4S/c1-11(2)12-6-8-15(9-7-12)22(20,21)16-13-4-3-5-14(10-13)17(18)19/h3-11,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -5.34131  SlogP: 3.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17329  Sterimol/B1: 3.41645  Sterimol/B2: 5.12417  Sterimol/B3: 5.23171
  Sterimol/B4: 6.15535  Sterimol/L: 13.0642 
 
 Surface and Volume Properties
  Accessible surface: 532.288  Positive charged surface: 262.504  Negative charged surface: 269.784  Volume: 282.625
  Hydrophobic surface: 331.1  Hydrophilic surface: 201.188
 
 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.