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ASINEX-ZINC01223433

 MMsINC code: MMs00232333
Type: Neutral
Formula: C25H33FN2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)CCC=1CCCCC=1)c1ccc(S(=O)(=O)NC(CC)C
)cc1
InChI:   InChI=1/C25H33FN2O4S2/c1-3-20(2)27-33(29,30)24-13-15-25(16-14-24)34(31,32)28(18-17-21-7-5-4-6-8-21)19-22-9-11-23(26)12-10-22/h7,9-16,20,27H,3-6,8,17-19H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.679 g/mol  logS: -6.02284  SlogP: 5.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725592  Sterimol/B1: 2.46162  Sterimol/B2: 6.35496  Sterimol/B3: 7.2883
  Sterimol/B4: 7.43972  Sterimol/L: 17.5722 
 
 Surface and Volume Properties
  Accessible surface: 762.713  Positive charged surface: 447.936  Negative charged surface: 314.777  Volume: 470.5
  Hydrophobic surface: 590.245  Hydrophilic surface: 172.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.