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PUBCHEM-ZINC04326191

 MMsINC code: MMs03113768
Type: Neutral
Formula: C20H16N2O5S
SMILES:   s1cccc1C1N(C(=O)C(=O)C1C(=O)c1cc(OC)ccc1)c1noc(c1)C
InChI:   InChI=1/C20H16N2O5S/c1-11-9-15(21-27-11)22-17(14-7-4-8-28-14)16(19(24)20(22)25)18(23)12-5-3-6-13(10-12)26-2/h3-10,16-17H,1-2H3/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=81.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -4.71285  SlogP: 3.30472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955783  Sterimol/B1: 2.24853  Sterimol/B2: 3.11215  Sterimol/B3: 5.81091
  Sterimol/B4: 6.91722  Sterimol/L: 18.333 
 
 Surface and Volume Properties
  Accessible surface: 625.251  Positive charged surface: 317.764  Negative charged surface: 307.487  Volume: 347.125
  Hydrophobic surface: 491.382  Hydrophilic surface: 133.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.