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IFLAB-ZINC04061695

 MMsINC code: MMs02010813
Type: Neutral
Formula: C21H28FN3OS
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(F)cc1)C(NC(=O)CCC)C
InChI:   InChI=1/C21H28FN3OS/c1-3-5-20(26)23-16(2)21(19-6-4-15-27-19)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h4,6-10,15-16,21H,3,5,11-14H2,1-2H3,(H,23,26)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -4.4527  SlogP: 4.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897122  Sterimol/B1: 2.64327  Sterimol/B2: 3.16529  Sterimol/B3: 5.06797
  Sterimol/B4: 7.84374  Sterimol/L: 19.4903 
 
 Surface and Volume Properties
  Accessible surface: 654.475  Positive charged surface: 402.866  Negative charged surface: 251.609  Volume: 378.5
  Hydrophobic surface: 573.812  Hydrophilic surface: 80.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02010814
IFLAB-ZINC04061695