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ENAMINE-ZINC03539030

 MMsINC code: MMs01497765
Type: Tautomer
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(cc1)C(CC)C)c1ccccc1
InChI:   InChI=1/C22H29N3O3S/c1-3-18(2)19-9-11-20(12-10-19)23-22(26)17-24-13-15-25(16-14-24)29(27,28)21-7-5-4-6-8-21/h4-12,18H,3,13-17H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -5.36118  SlogP: 3.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673874  Sterimol/B1: 3.54588  Sterimol/B2: 3.80339  Sterimol/B3: 5.28316
  Sterimol/B4: 6.51204  Sterimol/L: 19.7118 
 
 Surface and Volume Properties
  Accessible surface: 699.297  Positive charged surface: 460.971  Negative charged surface: 238.327  Volume: 400.875
  Hydrophobic surface: 561.262  Hydrophilic surface: 138.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01497764
ENAMINE-ZINC03539030