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PUBCHEM-ZINC04834023

 MMsINC code: MMs03177573
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(NCCOc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H14N2O5S/c17-16(18)12-5-4-8-14(11-12)22(19,20)15-9-10-21-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -3.85781  SlogP: 1.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102289  Sterimol/B1: 3.93362  Sterimol/B2: 4.06123  Sterimol/B3: 4.50975
  Sterimol/B4: 5.66293  Sterimol/L: 16.2203 
 
 Surface and Volume Properties
  Accessible surface: 553.741  Positive charged surface: 257.198  Negative charged surface: 296.543  Volume: 275.25
  Hydrophobic surface: 387.769  Hydrophilic surface: 165.972
 
 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.