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ENAMINE-ZINC02635688

 MMsINC code: MMs01265419
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)CC(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C23H28N2O3S/c1-28-19-11-9-17(10-12-19)13-14-24-22(26)15-29-16-23(27)25-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-12,21H,4,6,8,13-16H2,1H3,(H,24,26)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.47607  SlogP: 3.37634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227501  Sterimol/B1: 2.32381  Sterimol/B2: 4.53804  Sterimol/B3: 5.46641
  Sterimol/B4: 5.52036  Sterimol/L: 24.555 
 
 Surface and Volume Properties
  Accessible surface: 754.825  Positive charged surface: 513.483  Negative charged surface: 241.341  Volume: 404.625
  Hydrophobic surface: 627.72  Hydrophilic surface: 127.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.