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AURORAFEINCHEMIE-ZINC03956788

 MMsINC code: MMs00458527
Type: Neutral
Formula: C12H9N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccccc1OC(=O)C
InChI:   InChI=1/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.286 g/mol  logS: -4.28125  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172843  Sterimol/B1: 1.969  Sterimol/B2: 2.67838  Sterimol/B3: 3.07924
  Sterimol/B4: 8.82992  Sterimol/L: 15.1454 
 
 Surface and Volume Properties
  Accessible surface: 499.607  Positive charged surface: 238.661  Negative charged surface: 260.945  Volume: 248.125
  Hydrophobic surface: 331.771  Hydrophilic surface: 167.836
 
 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.