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IFLAB-ZINC04284296

 MMsINC code: MMs02036312
Type: Neutral
Formula: C22H16N2O4S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)C(OC)=O)ccc1O)cccc2
InChI:   InChI=1/C22H16N2O4S/c1-28-22(27)14-8-6-13(7-9-14)20(26)23-15-10-11-18(25)16(12-15)21-24-17-4-2-3-5-19(17)29-21/h2-12,25H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=113.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.446 g/mol  logS: -6.74542  SlogP: 4.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011795  Sterimol/B1: 2.04426  Sterimol/B2: 3.82355  Sterimol/B3: 4.51285
  Sterimol/B4: 7.05168  Sterimol/L: 21.6603 
 
 Surface and Volume Properties
  Accessible surface: 672.322  Positive charged surface: 390.288  Negative charged surface: 282.034  Volume: 362.75
  Hydrophobic surface: 534.328  Hydrophilic surface: 137.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.