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IFLAB-ZINC04569015

 MMsINC code: MMs02059588
Type: Neutral
Formula: C18H19FN2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)ccc1)c1ccccc1
InChI:   InChI=1/C18H19FN2O3S/c19-15-7-4-6-14(12-15)18(22)20-13-16-8-5-11-21(16)25(23,24)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.425 g/mol  logS: -4.08627  SlogP: 2.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625141  Sterimol/B1: 2.39756  Sterimol/B2: 2.63523  Sterimol/B3: 4.98428
  Sterimol/B4: 9.04563  Sterimol/L: 16.1046 
 
 Surface and Volume Properties
  Accessible surface: 579.31  Positive charged surface: 316.049  Negative charged surface: 263.26  Volume: 323.625
  Hydrophobic surface: 491.511  Hydrophilic surface: 87.799
 
 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: no related molecules available.