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PUBCHEM-ZINC00666069

 MMsINC code: MMs02723438
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C22H28N2O4S/c1-17(19-6-3-2-4-7-19)24-29(26,27)21-12-9-18(10-13-21)11-14-22(25)23-16-20-8-5-15-28-20/h2-4,6-7,9-10,12-13,17,20,24H,5,8,11,14-16H2,1H3,(H,23,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.10251  SlogP: 3.04937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260229  Sterimol/B1: 2.41355  Sterimol/B2: 2.95627  Sterimol/B3: 5.29785
  Sterimol/B4: 5.8214  Sterimol/L: 24.1983 
 
 Surface and Volume Properties
  Accessible surface: 727.809  Positive charged surface: 464.05  Negative charged surface: 263.759  Volume: 399.75
  Hydrophobic surface: 578.695  Hydrophilic surface: 149.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.