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IBS-ZINC01451106

 MMsINC code: MMs01768647
Type: Tautomer
Formula: C20H16N2O5S
SMILES:   s1cccc1/C(/O)=C/1\C(N(C(=O)C\1=O)c1noc(c1)C)c1cc(OC)ccc1
InChI:   InChI=1/C20H16N2O5S/c1-11-9-15(21-27-11)22-17(12-5-3-6-13(10-12)26-2)16(19(24)20(22)25)18(23)14-7-4-8-28-14/h3-10,17,23H,1-2H3/b18-16+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=103.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -4.81451  SlogP: 3.77492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910631  Sterimol/B1: 2.72464  Sterimol/B2: 3.34473  Sterimol/B3: 5.10051
  Sterimol/B4: 9.20679  Sterimol/L: 16.0669 
 
 Surface and Volume Properties
  Accessible surface: 610.648  Positive charged surface: 337.852  Negative charged surface: 272.796  Volume: 347.25
  Hydrophobic surface: 480.692  Hydrophilic surface: 129.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01768644
IBS-ZINC01451106