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PUBCHEM-ZINC06713161

 MMsINC code: MMs03847275
Type: Neutral
Formula: C20H23F3N2S
SMILES:   S(CC)c1ccc(cc1)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H23F3N2S/c1-2-26-19-8-6-16(7-9-19)15-24-10-12-25(13-11-24)18-5-3-4-17(14-18)20(21,22)23/h3-9,14H,2,10-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.478 g/mol  logS: -5.53208  SlogP: 5.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083423  Sterimol/B1: 3.05003  Sterimol/B2: 3.30846  Sterimol/B3: 5.24352
  Sterimol/B4: 6.99511  Sterimol/L: 18.8095 
 
 Surface and Volume Properties
  Accessible surface: 634.534  Positive charged surface: 366.244  Negative charged surface: 268.29  Volume: 352.375
  Hydrophobic surface: 455.878  Hydrophilic surface: 178.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03847276
PUBCHEM-ZINC06713161