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CHEMDIV-ZINC06943607

 MMsINC code: MMs01067087
Type: Neutral
Formula: C19H26FN3O2S
SMILES:   S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccccc1F
InChI:   InChI=1/C19H26FN3O2S/c1-3-17(24)23-16(13-26-19(23)8-10-22(2)11-9-19)18(25)21-12-14-6-4-5-7-15(14)20/h4-7,16H,3,8-13H2,1-2H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -3.74865  SlogP: 2.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872057  Sterimol/B1: 1.969  Sterimol/B2: 2.77354  Sterimol/B3: 4.82109
  Sterimol/B4: 8.08778  Sterimol/L: 16.7033 
 
 Surface and Volume Properties
  Accessible surface: 596.278  Positive charged surface: 416.534  Negative charged surface: 179.744  Volume: 350.625
  Hydrophobic surface: 503.013  Hydrophilic surface: 93.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01067088
CHEMDIV-ZINC06943607