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PUBCHEM-ZINC05641518

 MMsINC code: MMs03332514
Type: Neutral
Formula: C16H13N3O4S
SMILES:   S(CC(=O)c1ccc(cc1O)C)c1[nH]c2c(n1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C16H13N3O4S/c1-9-2-4-11(14(20)6-9)15(21)8-24-16-17-12-5-3-10(19(22)23)7-13(12)18-16/h2-7,20H,8H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -6.42917  SlogP: 3.46012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00467154  Sterimol/B1: 2.35436  Sterimol/B2: 2.5084  Sterimol/B3: 3.45742
  Sterimol/B4: 6.67187  Sterimol/L: 18.0882 
 
 Surface and Volume Properties
  Accessible surface: 577.537  Positive charged surface: 287.982  Negative charged surface: 289.555  Volume: 294.875
  Hydrophobic surface: 337.353  Hydrophilic surface: 240.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.