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ASINEX-ZINC04976096

 MMsINC code: MMs00419994
Type: Neutral
Formula: C17H19FN2O3S
SMILES:   S1CCC(NC(=O)C2CC(=O)N(C2)CCc2ccc(F)cc2)C1=O
InChI:   InChI=1/C17H19FN2O3S/c18-13-3-1-11(2-4-13)5-7-20-10-12(9-15(20)21)16(22)19-14-6-8-24-17(14)23/h1-4,12,14H,5-10H2,(H,19,22)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.414 g/mol  logS: -3.47108  SlogP: 1.36497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039321  Sterimol/B1: 2.64785  Sterimol/B2: 3.54426  Sterimol/B3: 4.27194
  Sterimol/B4: 6.06534  Sterimol/L: 19.6835 
 
 Surface and Volume Properties
  Accessible surface: 590.749  Positive charged surface: 346.444  Negative charged surface: 244.305  Volume: 314.375
  Hydrophobic surface: 431.378  Hydrophilic surface: 159.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.