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PUBCHEM-ZINC06761362

 MMsINC code: MMs03854676
Type: Neutral
Formula: C22H26FN3O2S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C22H26FN3O2S/c1-17(27)24-21(16-29-20-9-7-19(23)8-10-20)22(28)26-13-11-25(12-14-26)15-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -4.7624  SlogP: 3.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974763  Sterimol/B1: 2.33313  Sterimol/B2: 3.46925  Sterimol/B3: 4.8706
  Sterimol/B4: 10.4502  Sterimol/L: 16.1433 
 
 Surface and Volume Properties
  Accessible surface: 698.902  Positive charged surface: 430.419  Negative charged surface: 268.483  Volume: 392.875
  Hydrophobic surface: 606.402  Hydrophilic surface: 92.5
 
 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


MMs03854677
PUBCHEM-ZINC06761362