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ASINEX-ZINC01351152

 MMsINC code: MMs00242980
Type: Neutral
Formula: C22H26FN3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccccc2F)c
c1
InChI:   InChI=1/C22H26FN3O5S2/c23-21-7-3-2-6-20(21)22(27)24-14-16-26(17-15-24)33(30,31)19-10-8-18(9-11-19)32(28,29)25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.596 g/mol  logS: -4.24445  SlogP: 2.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050305  Sterimol/B1: 3.23038  Sterimol/B2: 3.82795  Sterimol/B3: 5.19417
  Sterimol/B4: 6.69414  Sterimol/L: 20.7728 
 
 Surface and Volume Properties
  Accessible surface: 726.91  Positive charged surface: 435.166  Negative charged surface: 291.744  Volume: 423.875
  Hydrophobic surface: 589.301  Hydrophilic surface: 137.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.