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ENAMINE-ZINC03320579

 MMsINC code: MMs01369998
Type: Neutral
Formula: C19H14N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(C(OCc2ccc(cc2)C#N)=O)c(O)cc1
InChI:   InChI=1/C19H14N2O5S2/c20-11-13-3-5-14(6-4-13)12-26-19(23)16-10-15(7-8-17(16)22)21-28(24,25)18-2-1-9-27-18/h1-10,21-22H,12H2

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Potential Energy
Epot(MMFF94)=83.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -5.15034  SlogP: 3.74958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137529  Sterimol/B1: 2.43429  Sterimol/B2: 3.42189  Sterimol/B3: 5.87683
  Sterimol/B4: 9.68942  Sterimol/L: 16.0061 
 
 Surface and Volume Properties
  Accessible surface: 654.689  Positive charged surface: 323.755  Negative charged surface: 330.935  Volume: 350.625
  Hydrophobic surface: 415.909  Hydrophilic surface: 238.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.