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ASINEX-ZINC04141576

 MMsINC code: MMs00310290
Type: Neutral
Formula: C12H11N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C12H11N3O5S/c1-19-7-4-3-5-8(20-2)10(7)11(16)14-12-13-6-9(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)=80.6608 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: 0.0519987  Sterimol/B1: 2.35253  Sterimol/B2: 3.28936  Sterimol/B3: 3.77818
  Sterimol/B4: 9.52318  Sterimol/L: 15.4709 
 
 Surface and Volume Properties
  Accessible surface: 524.414  Positive charged surface: 312.816  Negative charged surface: 211.598  Volume: 255.625
  Hydrophobic surface: 368.48  Hydrophilic surface: 155.934
 
 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.