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ENAMINE-ZINC03334387

 MMsINC code: MMs01378806
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1c(C)c(cc1C)C(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1
InChI:   InChI=1/C22H24N4O4S2/c1-13-11-21(24-16(4)23-13)26-32(29,30)18-7-5-17(6-8-18)25-22(28)10-9-20(27)19-12-14(2)31-15(19)3/h5-8,11-12H,9-10H2,1-4H3,(H,25,28)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=45.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -4.91223  SlogP: 4.17418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433601  Sterimol/B1: 2.29608  Sterimol/B2: 3.65345  Sterimol/B3: 6.43668
  Sterimol/B4: 6.86871  Sterimol/L: 21.8179 
 
 Surface and Volume Properties
  Accessible surface: 760.775  Positive charged surface: 429.256  Negative charged surface: 331.519  Volume: 420.375
  Hydrophobic surface: 582.306  Hydrophilic surface: 178.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.