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PUBCHEM-ZINC06126191

 MMsINC code: MMs03550122
Type: Neutral
Formula: C15H12N2O5S
SMILES:   s1ccc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)c1C(OC)=O
InChI:   InChI=1/C15H12N2O5S/c1-22-15(19)14-12(7-8-23-14)16-13(18)6-5-10-3-2-4-11(9-10)17(20)21/h2-9H,1H3,(H,16,18)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -4.83932  SlogP: 3.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277542  Sterimol/B1: 2.09399  Sterimol/B2: 2.3338  Sterimol/B3: 2.41162
  Sterimol/B4: 8.24896  Sterimol/L: 18.1798 
 
 Surface and Volume Properties
  Accessible surface: 557.666  Positive charged surface: 260.519  Negative charged surface: 297.147  Volume: 283
  Hydrophobic surface: 405.649  Hydrophilic surface: 152.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.