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IBS-ZINC02426157

 MMsINC code: MMs01860176
Type: Neutral
Formula: C22H20N4O5S2
SMILES:   S(=O)(=O)(N/C(=N\S(=O)(=O)c1ccc(cc1)C)/Nc1oc2c(n1)cccc2)c1cc
c(cc1)C
InChI:   InChI=1/C22H20N4O5S2/c1-15-7-11-17(12-8-15)32(27,28)25-21(24-22-23-19-5-3-4-6-20(19)31-22)26-33(29,30)18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.49866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.557 g/mol  logS: -7.79645  SlogP: 3.57994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690048  Sterimol/B1: 2.22873  Sterimol/B2: 2.36405  Sterimol/B3: 6.12809
  Sterimol/B4: 9.39767  Sterimol/L: 19.0308 
 
 Surface and Volume Properties
  Accessible surface: 709.901  Positive charged surface: 351.54  Negative charged surface: 358.361  Volume: 411.875
  Hydrophobic surface: 530.403  Hydrophilic surface: 179.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.