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CHEMDIV-ZINC03020440

 MMsINC code: MMs00902740
Type: Neutral
Formula: C16H21FN2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCC=C)c(F)cc1
InChI:   InChI=1/C16H21FN2O3S/c1-3-8-18-16(20)14-10-13(6-7-15(14)17)23(21,22)19-9-4-5-12(2)11-19/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3,(H,18,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.419 g/mol  logS: -3.1917  SlogP: 2.1621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618296  Sterimol/B1: 2.53977  Sterimol/B2: 4.94944  Sterimol/B3: 5.44009
  Sterimol/B4: 6.16179  Sterimol/L: 15.6289 
 
 Surface and Volume Properties
  Accessible surface: 580.788  Positive charged surface: 352.235  Negative charged surface: 228.553  Volume: 311.125
  Hydrophobic surface: 404.682  Hydrophilic surface: 176.106
 
 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.