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ENAMINE-ZINC02633054

 MMsINC code: MMs01263625
Type: Neutral
Formula: C22H24N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C22H24N4O4S2/c1-22(2,3)16-6-4-15(5-7-16)20(28)24-14-19(27)25-17-8-10-18(11-9-17)32(29,30)26-21-23-12-13-31-21/h4-13H,14H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.59 g/mol  logS: -6.68023  SlogP: 3.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214482  Sterimol/B1: 2.34471  Sterimol/B2: 4.97674  Sterimol/B3: 5.23277
  Sterimol/B4: 5.4612  Sterimol/L: 22.9055 
 
 Surface and Volume Properties
  Accessible surface: 754.074  Positive charged surface: 432.958  Negative charged surface: 321.115  Volume: 418.875
  Hydrophobic surface: 493.563  Hydrophilic surface: 260.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.