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PUBCHEM-ZINC06360033

 MMsINC code: MMs03686027
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCC)C1=O
InChI:   InChI=1/C13H12N2O5S/c1-2-5-14-12(17)11(21-13(14)18)7-8-3-4-10(16)9(6-8)15(19)20/h3-4,6-7,16H,2,5H2,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.94193  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548483  Sterimol/B1: 2.79332  Sterimol/B2: 3.31628  Sterimol/B3: 3.39084
  Sterimol/B4: 7.47159  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 488.726  Positive charged surface: 240.717  Negative charged surface: 248.009  Volume: 257.25
  Hydrophobic surface: 248.692  Hydrophilic surface: 240.034
 
 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.