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ENAMINE-ZINC05126586

 MMsINC code: MMs01590165
Type: Neutral
Formula: C16H16N2O7S
SMILES:   S(=O)(=O)(Nc1cc2OCCCOc2cc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C16H16N2O7S/c1-23-14-6-4-12(10-13(14)18(19)20)26(21,22)17-11-3-5-15-16(9-11)25-8-2-7-24-15/h3-6,9-10,17H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.377 g/mol  logS: -4.3387  SlogP: 2.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152398  Sterimol/B1: 2.42491  Sterimol/B2: 3.25321  Sterimol/B3: 5.81197
  Sterimol/B4: 7.87605  Sterimol/L: 15.4259 
 
 Surface and Volume Properties
  Accessible surface: 571.959  Positive charged surface: 352.405  Negative charged surface: 219.555  Volume: 312.75
  Hydrophobic surface: 395.49  Hydrophilic surface: 176.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.