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CHEMDIV-ZINC02939769

 MMsINC code: MMs00894991
Type: Neutral
Formula: C21H26FN3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(F)ccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H26FN3O3S/c1-16(2)17-6-8-20(9-7-17)29(27,28)25-12-10-24(11-13-25)15-21(26)23-19-5-3-4-18(22)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.14094  SlogP: 2.8941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073519  Sterimol/B1: 3.59506  Sterimol/B2: 3.89199  Sterimol/B3: 4.46706
  Sterimol/B4: 7.47746  Sterimol/L: 19.4425 
 
 Surface and Volume Properties
  Accessible surface: 684.936  Positive charged surface: 431.937  Negative charged surface: 252.999  Volume: 388.125
  Hydrophobic surface: 550.351  Hydrophilic surface: 134.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00894992
CHEMDIV-ZINC02939769