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ENAMINE-ZINC06509654

 MMsINC code: MMs01666067
Type: Tautomer
Formula: C16H28N2O3S
SMILES:   S(=O)(=O)(NC(CCCN(CC)CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H28N2O3S/c1-5-18(6-2)13-7-8-14(3)17-22(19,20)16-11-9-15(21-4)10-12-16/h9-12,14,17H,5-8,13H2,1-4H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.477 g/mol  logS: -2.5563  SlogP: 2.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748361  Sterimol/B1: 2.07206  Sterimol/B2: 4.33795  Sterimol/B3: 4.53945
  Sterimol/B4: 6.64361  Sterimol/L: 18.2239 
 
 Surface and Volume Properties
  Accessible surface: 609.472  Positive charged surface: 429.299  Negative charged surface: 180.173  Volume: 329.75
  Hydrophobic surface: 463.398  Hydrophilic surface: 146.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01666066
ENAMINE-ZINC06509654