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PUBCHEM-ZINC05069245

 MMsINC code: MMs03196965
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-16(17-7-4-3-5-8-17)22-21(24)18-9-6-14-23(15-18)28(25,26)20-12-10-19(27-2)11-13-20/h3-5,7-8,10-13,16,18H,6,9,14-15H2,1-2H3,(H,22,24)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.92536  SlogP: 3.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116305  Sterimol/B1: 3.65378  Sterimol/B2: 4.26303  Sterimol/B3: 4.52355
  Sterimol/B4: 8.201  Sterimol/L: 15.9499 
 
 Surface and Volume Properties
  Accessible surface: 665.19  Positive charged surface: 418.854  Negative charged surface: 246.337  Volume: 378.625
  Hydrophobic surface: 549.38  Hydrophilic surface: 115.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.