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ENAMINE-ZINC03184365

 MMsINC code: MMs01298856
Type: Neutral
Formula: C22H31NO2S
SMILES:   S(=O)(=O)(NC1CCCCCCCCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H31NO2S/c24-26(25,22-17-16-19-12-10-11-13-20(19)18-22)23-21-14-8-6-4-2-1-3-5-7-9-15-21/h10-13,16-18,21,23H,1-9,14-15H2

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Potential Energy
Epot(MMFF94)=124.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.561 g/mol  logS: -7.6632  SlogP: 5.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121187  Sterimol/B1: 3.74057  Sterimol/B2: 4.18268  Sterimol/B3: 4.87636
  Sterimol/B4: 5.77499  Sterimol/L: 16.1356 
 
 Surface and Volume Properties
  Accessible surface: 591.378  Positive charged surface: 364.759  Negative charged surface: 220.072  Volume: 375.875
  Hydrophobic surface: 537.419  Hydrophilic surface: 53.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.