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ASINEX-ZINC01332957

 MMsINC code: MMs00238187
Type: Neutral
Formula: C22H27N3O6S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(c
c1)C
InChI:   InChI=1/C22H27N3O6S2/c1-18-2-6-20(7-3-18)32(27,28)24-12-10-23(11-13-24)22(26)19-4-8-21(9-5-19)33(29,30)25-14-16-31-17-15-25/h2-9H,10-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.605 g/mol  logS: -3.96072  SlogP: 1.16262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537502  Sterimol/B1: 2.48678  Sterimol/B2: 3.49027  Sterimol/B3: 5.34444
  Sterimol/B4: 7.68842  Sterimol/L: 21.8335 
 
 Surface and Volume Properties
  Accessible surface: 738.328  Positive charged surface: 468.122  Negative charged surface: 270.206  Volume: 430
  Hydrophobic surface: 584.276  Hydrophilic surface: 154.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.