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ASINEX-ZINC03956852

 MMsINC code: MMs00294694
Type: Neutral
Formula: C14H17N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C14H17N3O6S/c18-14-2-1-5-16(14)12-4-3-11(10-13(12)17(19)20)24(21,22)15-6-8-23-9-7-15/h3-4,10H,1-2,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.371 g/mol  logS: -2.70878  SlogP: 0.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796006  Sterimol/B1: 2.46749  Sterimol/B2: 3.1338  Sterimol/B3: 5.01342
  Sterimol/B4: 6.50832  Sterimol/L: 15.3646 
 
 Surface and Volume Properties
  Accessible surface: 543.714  Positive charged surface: 338.465  Negative charged surface: 205.249  Volume: 293.5
  Hydrophobic surface: 379.455  Hydrophilic surface: 164.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.