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ENAMINE-ZINC03311840

 MMsINC code: MMs01364449
Type: Neutral
Formula: C16H24FN3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCCN(C)C)c(F)cc1
InChI:   InChI=1/C16H24FN3O4S/c1-19(2)7-3-6-18-16(21)14-12-13(4-5-15(14)17)25(22,23)20-8-10-24-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -2.13069  SlogP: 0.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474602  Sterimol/B1: 2.61956  Sterimol/B2: 3.88097  Sterimol/B3: 4.53547
  Sterimol/B4: 7.86463  Sterimol/L: 17.481 
 
 Surface and Volume Properties
  Accessible surface: 629.374  Positive charged surface: 469.899  Negative charged surface: 159.475  Volume: 336.125
  Hydrophobic surface: 517.042  Hydrophilic surface: 112.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01364450
ENAMINE-ZINC03311840