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ENAMINE-ZINC03431938

 MMsINC code: MMs01438248
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)N(CC(=O)NC(C)(C)C)CC)C(=O)c2c1cccc
2
InChI:   InChI=1/C22H24N2O5S/c1-5-24(13-19(25)23-22(2,3)4)21(27)14-10-11-16-18(12-14)30(28,29)17-9-7-6-8-15(17)20(16)26/h6-12H,5,13H2,1-4H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -5.29829  SlogP: 2.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630256  Sterimol/B1: 2.16393  Sterimol/B2: 2.59924  Sterimol/B3: 4.46406
  Sterimol/B4: 10.0263  Sterimol/L: 16.8325 
 
 Surface and Volume Properties
  Accessible surface: 654.363  Positive charged surface: 362.949  Negative charged surface: 291.414  Volume: 391.125
  Hydrophobic surface: 434.421  Hydrophilic surface: 219.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.