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PUBCHEM-ZINC05442332

 MMsINC code: MMs03270113
Type: Neutral
Formula: C16H21NO6S
SMILES:   S(=O)(=O)(C1(CCCCC1)C(OC(C)C)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H21NO6S/c1-12(2)23-15(18)16(10-4-3-5-11-16)24(21,22)14-8-6-13(7-9-14)17(19)20/h6-9,12H,3-5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.411 g/mol  logS: -4.84953  SlogP: 3.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177547  Sterimol/B1: 2.36848  Sterimol/B2: 3.86509  Sterimol/B3: 4.24308
  Sterimol/B4: 8.4873  Sterimol/L: 13.8369 
 
 Surface and Volume Properties
  Accessible surface: 525.034  Positive charged surface: 282.112  Negative charged surface: 242.922  Volume: 311
  Hydrophobic surface: 350.849  Hydrophilic surface: 174.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.