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ASINEX-ZINC01364909

 MMsINC code: MMs00248363
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   s1cc(cc1)CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)CC=C
InChI:   InChI=1/C23H27FN2O2S/c1-2-13-26(21(27)15-17-12-14-29-16-17)22(18-8-10-19(24)11-9-18)23(28)25-20-6-4-3-5-7-20/h2,8-12,14,16,20,22H,1,3-7,13,15H2,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -5.34306  SlogP: 4.72997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131276  Sterimol/B1: 2.13432  Sterimol/B2: 2.42026  Sterimol/B3: 6.36965
  Sterimol/B4: 8.84307  Sterimol/L: 18.1526 
 
 Surface and Volume Properties
  Accessible surface: 680.112  Positive charged surface: 396.431  Negative charged surface: 283.681  Volume: 398.75
  Hydrophobic surface: 602.854  Hydrophilic surface: 77.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.