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ENAMINE-ZINC03491259

 MMsINC code: MMs01471408
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCCc1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H26N2O4S/c1-2-30-22-13-15-23(16-14-22)31(28,29)26-21-12-6-11-20(18-21)24(27)25-17-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-16,18,26H,2,7,10,17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.60158  SlogP: 4.24867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596131  Sterimol/B1: 2.1299  Sterimol/B2: 3.93038  Sterimol/B3: 4.65194
  Sterimol/B4: 10.5592  Sterimol/L: 19.0535 
 
 Surface and Volume Properties
  Accessible surface: 764.037  Positive charged surface: 455.063  Negative charged surface: 308.974  Volume: 417.75
  Hydrophobic surface: 610.149  Hydrophilic surface: 153.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.