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ENAMINE-ZINC05446290

 MMsINC code: MMs01614497
Type: Neutral
Formula: C13H11N3O5S
SMILES:   S(Nc1ccc([N+](=O)[O-])cc1OC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O5S/c1-21-13-8-10(16(19)20)4-7-12(13)14-22-11-5-2-9(3-6-11)15(17)18/h2-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.267 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: 0.019783  Sterimol/B1: 2.3807  Sterimol/B2: 2.38375  Sterimol/B3: 3.12815
  Sterimol/B4: 7.22891  Sterimol/L: 17.3529 
 
 Surface and Volume Properties
  Accessible surface: 534.057  Positive charged surface: 230.05  Negative charged surface: 304.008  Volume: 263.875
  Hydrophobic surface: 353.76  Hydrophilic surface: 180.297
 
 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.