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ASINEX-ZINC04943285

 MMsINC code: MMs00407827
Type: Neutral
Formula: C24H22FN3OS
SMILES:   s1c2cc([nH]c2cc1-c1ccccc1)C(=O)N1CCN(CC1)Cc1ccc(F)cc1
InChI:   InChI=1/C24H22FN3OS/c25-19-8-6-17(7-9-19)16-27-10-12-28(13-11-27)24(29)21-15-23-20(26-21)14-22(30-23)18-4-2-1-3-5-18/h1-9,14-15,26H,10-13,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.524 g/mol  logS: -5.99518  SlogP: 5.2599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352172  Sterimol/B1: 3.34675  Sterimol/B2: 3.55103  Sterimol/B3: 4.68839
  Sterimol/B4: 8.17098  Sterimol/L: 18.5474 
 
 Surface and Volume Properties
  Accessible surface: 699.509  Positive charged surface: 385.109  Negative charged surface: 314.4  Volume: 393
  Hydrophobic surface: 641.26  Hydrophilic surface: 58.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00407828
ASINEX-ZINC04943285