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ENAMINE-ZINC03539012

 MMsINC code: MMs01497728
Type: Neutral
Formula: C22H23FN3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(F)ccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H22FN3O3S/c23-19-6-3-7-20(15-19)24-22(27)16-25-10-12-26(13-11-25)30(28,29)21-9-8-17-4-1-2-5-18(17)14-21/h1-9,14-15H,10-13,16H2,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.508 g/mol  logS: -5.49007  SlogP: 1.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987895  Sterimol/B1: 2.49327  Sterimol/B2: 3.97706  Sterimol/B3: 4.32452
  Sterimol/B4: 9.52796  Sterimol/L: 16.9836 
 
 Surface and Volume Properties
  Accessible surface: 673.106  Positive charged surface: 384.984  Negative charged surface: 280.982  Volume: 393.125
  Hydrophobic surface: 553.629  Hydrophilic surface: 119.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01497729
ENAMINE-ZINC03539012