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ASINEX-ZINC04971364

 MMsINC code: MMs00418973
Type: Neutral
Formula: C24H28FN3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C24H28FN3OS/c25-19-8-6-18(7-9-19)17-28-21-10-15-30-23(21)16-22(28)24(29)27-13-11-26(12-14-27)20-4-2-1-3-5-20/h6-10,15-16,20H,1-5,11-14,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -4.96515  SlogP: 5.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150006  Sterimol/B1: 3.86849  Sterimol/B2: 4.56395  Sterimol/B3: 5.78946
  Sterimol/B4: 7.45916  Sterimol/L: 15.8136 
 
 Surface and Volume Properties
  Accessible surface: 664.922  Positive charged surface: 412.765  Negative charged surface: 252.157  Volume: 405.125
  Hydrophobic surface: 628.788  Hydrophilic surface: 36.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00418974
ASINEX-ZINC04971364