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ENAMINE-ZINC02646415

 MMsINC code: MMs01272461
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CCCOc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O4S/c1-22(2,3)18-8-10-19(11-9-18)28-16-4-5-21(25)24-15-14-17-6-12-20(13-7-17)29(23,26)27/h6-13H,4-5,14-16H2,1-3H3,(H,24,25)(H2,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -5.76708  SlogP: 3.14937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185012  Sterimol/B1: 2.38105  Sterimol/B2: 4.01287  Sterimol/B3: 4.08085
  Sterimol/B4: 4.87054  Sterimol/L: 25.698 
 
 Surface and Volume Properties
  Accessible surface: 757.669  Positive charged surface: 475.5  Negative charged surface: 282.169  Volume: 406.5
  Hydrophobic surface: 520.618  Hydrophilic surface: 237.051
 
 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


MMs01272462
ENAMINE-ZINC02646415