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IFLAB-ZINC04061693

 MMsINC code: MMs02010810
Type: Ionized
Formula: C21H29FN3OS+
SMILES:   s1cccc1C([NH+]1CCN(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)/p+1/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.547 g/mol  logS: -4.42831  SlogP: 2.7337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10261  Sterimol/B1: 2.5455  Sterimol/B2: 2.74143  Sterimol/B3: 6.18008
  Sterimol/B4: 9.0865  Sterimol/L: 18.8617 
 
 Surface and Volume Properties
  Accessible surface: 671.121  Positive charged surface: 434.684  Negative charged surface: 236.437  Volume: 391.375
  Hydrophobic surface: 579.898  Hydrophilic surface: 91.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02010809
IFLAB-ZINC04061693