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COMGENEX-ZINC04761565

 MMsINC code: MMs01158486
Type: Neutral
Formula: C26H27NO2S
SMILES:   S1CCN(C(=O)C(CC)c2ccccc2)C1c1ccccc1OCc1ccccc1
InChI:   InChI=1/C26H27NO2S/c1-2-22(21-13-7-4-8-14-21)25(28)27-17-18-30-26(27)23-15-9-10-16-24(23)29-19-20-11-5-3-6-12-20/h3-16,22,26H,2,17-19H2,1H3/t22-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -6.81111  SlogP: 6.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134907  Sterimol/B1: 2.13145  Sterimol/B2: 2.38511  Sterimol/B3: 7.36011
  Sterimol/B4: 9.54298  Sterimol/L: 17.5799 
 
 Surface and Volume Properties
  Accessible surface: 702.956  Positive charged surface: 427.706  Negative charged surface: 275.25  Volume: 419
  Hydrophobic surface: 632.36  Hydrophilic surface: 70.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.