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CHEMDIV-ZINC06919244

 MMsINC code: MMs01062794
Type: Neutral
Formula: C22H31FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCCC=2CCCCC=2)c(F)cc1
InChI:   InChI=1/C22H31FN2O3S/c1-16-12-17(2)15-25(14-16)29(27,28)19-8-9-21(23)20(13-19)22(26)24-11-10-18-6-4-3-5-7-18/h6,8-9,13,16-17H,3-5,7,10-12,14-15H2,1-2H3,(H,24,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.565 g/mol  logS: -4.86459  SlogP: 4.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753244  Sterimol/B1: 2.53377  Sterimol/B2: 5.64823  Sterimol/B3: 5.8757
  Sterimol/B4: 6.28485  Sterimol/L: 17.9406 
 
 Surface and Volume Properties
  Accessible surface: 676.349  Positive charged surface: 458.866  Negative charged surface: 217.483  Volume: 401.25
  Hydrophobic surface: 538.23  Hydrophilic surface: 138.119
 
 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.