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ASINEX-ZINC04141613

 MMsINC code: MMs00310301
Type: Neutral
Formula: C12H11N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C12H11N3O5S/c1-19-8-4-3-7(5-9(8)20-2)11(16)14-12-13-6-10(21-12)15(17)18/h3-6H,1-2H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -4.02849  SlogP: 2.3208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609215  Sterimol/B1: 1.9774  Sterimol/B2: 2.37352  Sterimol/B3: 2.37984
  Sterimol/B4: 7.51002  Sterimol/L: 17.2082 
 
 Surface and Volume Properties
  Accessible surface: 517.778  Positive charged surface: 310.152  Negative charged surface: 207.627  Volume: 255
  Hydrophobic surface: 353.053  Hydrophilic surface: 164.725
 
 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.