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IBS-ZINC01451106

 MMsINC code: MMs01768645
Type: Tautomer
Formula: C20H16N2O5S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)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/h3-10,17,24H,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -4.81451  SlogP: 3.93152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280826  Sterimol/B1: 3.10924  Sterimol/B2: 4.49729  Sterimol/B3: 6.65753
  Sterimol/B4: 8.46187  Sterimol/L: 14.7421 
 
 Surface and Volume Properties
  Accessible surface: 621.682  Positive charged surface: 328.922  Negative charged surface: 292.76  Volume: 349
  Hydrophobic surface: 476.11  Hydrophilic surface: 145.572
 
 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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MMs01768644
IBS-ZINC01451106