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PUBCHEM-ZINC02464573

 MMsINC code: MMs02888377
Type: Neutral
Formula: C15H16N2O6S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H16N2O6S2/c1-4-23-15(18)13-9(2)10(3)24-14(13)16-25(21,22)12-7-5-11(6-8-12)17(19)20/h5-8,16H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.433 g/mol  logS: -4.98476  SlogP: 3.25064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194084  Sterimol/B1: 2.21097  Sterimol/B2: 2.95825  Sterimol/B3: 6.51407
  Sterimol/B4: 9.30343  Sterimol/L: 13.9375 
 
 Surface and Volume Properties
  Accessible surface: 602.287  Positive charged surface: 284.069  Negative charged surface: 318.218  Volume: 317.25
  Hydrophobic surface: 390.062  Hydrophilic surface: 212.225
 
 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.