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ASINEX-ZINC04591315

 MMsINC code: MMs00354197
Type: Neutral
Formula: C11H9N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H9N3O4S/c1-18-8-4-2-7(3-5-8)10(15)13-11-12-6-9(19-11)14(16)17/h2-6H,1H3,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.276 g/mol  logS: -3.97811  SlogP: 2.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329192  Sterimol/B1: 2.37453  Sterimol/B2: 2.37459  Sterimol/B3: 2.85829
  Sterimol/B4: 5.24155  Sterimol/L: 17.4117 
 
 Surface and Volume Properties
  Accessible surface: 479.609  Positive charged surface: 253.177  Negative charged surface: 226.431  Volume: 229.375
  Hydrophobic surface: 320.381  Hydrophilic surface: 159.228
 
 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.