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IFLAB-ZINC04517750

 MMsINC code: MMs02057241
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3S(=O)(=O)C)ccc1)cccc2
InChI:   InChI=1/C21H16N2O3S2/c1-28(25,26)19-12-5-2-9-16(19)20(24)22-15-8-6-7-14(13-15)21-23-17-10-3-4-11-18(17)27-21/h2-13H,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=119.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.86633  SlogP: 4.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560914  Sterimol/B1: 2.04261  Sterimol/B2: 3.73017  Sterimol/B3: 5.75137
  Sterimol/B4: 8.07377  Sterimol/L: 18.4044 
 
 Surface and Volume Properties
  Accessible surface: 632.147  Positive charged surface: 314.351  Negative charged surface: 317.797  Volume: 358.25
  Hydrophobic surface: 539.923  Hydrophilic surface: 92.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.