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ENAMINE-ZINC05446489

 MMsINC code: MMs01614581
Type: Neutral
Formula: C13H11N3O5S
SMILES:   S(Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O5S/c1-21-12-8-9(15(17)18)6-7-10(12)14-22-13-5-3-2-4-11(13)16(19)20/h2-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.313 g/mol  logS: -5.55827  SlogP: 3.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794109  Sterimol/B1: 2.37702  Sterimol/B2: 2.61239  Sterimol/B3: 5.13783
  Sterimol/B4: 7.17282  Sterimol/L: 15.6212 
 
 Surface and Volume Properties
  Accessible surface: 527.679  Positive charged surface: 249.727  Negative charged surface: 277.952  Volume: 265.5
  Hydrophobic surface: 360.667  Hydrophilic surface: 167.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.