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PUBCHEM-ZINC05561194

 MMsINC code: MMs03307317
Type: Neutral
Formula: C20H14N2O5S
SMILES:   S1\C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C20H14N2O5S/c1-2-11-21-19(23)18(28-20(21)24)12-15-5-3-4-6-17(15)27-13-14-7-9-16(10-8-14)22(25)26/h1,3-10,12H,11,13H2/b18-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.407 g/mol  logS: -6.51183  SlogP: 4.10971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620031  Sterimol/B1: 2.14702  Sterimol/B2: 2.33777  Sterimol/B3: 4.94905
  Sterimol/B4: 10.9592  Sterimol/L: 16.403 
 
 Surface and Volume Properties
  Accessible surface: 654.506  Positive charged surface: 280.037  Negative charged surface: 374.469  Volume: 346.5
  Hydrophobic surface: 436.348  Hydrophilic surface: 218.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.