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IBS-ZINC04645078

 MMsINC code: MMs01887656
Type: Neutral
Formula: C22H18N2O4S
SMILES:   S(CC(O)=O)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18N2O4S/c1-27-16-7-3-14(4-8-16)18-11-20(15-5-9-17(28-2)10-6-15)24-22(19(18)12-23)29-13-21(25)26/h3-11H,13H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.72849  SlogP: 4.48118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261765  Sterimol/B1: 2.50378  Sterimol/B2: 3.93893  Sterimol/B3: 5.39813
  Sterimol/B4: 9.35269  Sterimol/L: 17.6687 
 
 Surface and Volume Properties
  Accessible surface: 669.182  Positive charged surface: 403.925  Negative charged surface: 256.493  Volume: 373.375
  Hydrophobic surface: 451.236  Hydrophilic surface: 217.946
 
 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: 1
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Ions/Tautomers related molecules


MMs01887657
IBS-ZINC04645078