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IBS-ZINC02296484

 MMsINC code: MMs01826455
Type: Neutral
Formula: C22H21N3O5S2
SMILES:   S1\C(=C\c2ccc(OS(=O)(=O)c3ccccc3)cc2)\C(=O)N=C1N1CCN(CC1)C(=
O)C
InChI:   InChI=1/C22H21N3O5S2/c1-16(26)24-11-13-25(14-12-24)22-23-21(27)20(31-22)15-17-7-9-18(10-8-17)30-32(28,29)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3/b20-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.558 g/mol  logS: -5.39955  SlogP: 2.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569502  Sterimol/B1: 3.38663  Sterimol/B2: 4.616  Sterimol/B3: 4.66521
  Sterimol/B4: 7.47261  Sterimol/L: 19.3513 
 
 Surface and Volume Properties
  Accessible surface: 703.048  Positive charged surface: 402.657  Negative charged surface: 300.391  Volume: 408.75
  Hydrophobic surface: 491.467  Hydrophilic surface: 211.581
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.