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IBS-ZINC04645078

 MMsINC code: MMs01887657
Type: Ionized
Formula: C22H17N2O4S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -6.98894  SlogP: 3.14648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486357  Sterimol/B1: 2.68876  Sterimol/B2: 4.35221  Sterimol/B3: 4.47668
  Sterimol/B4: 9.91016  Sterimol/L: 18.2105 
 
 Surface and Volume Properties
  Accessible surface: 687.758  Positive charged surface: 396.162  Negative charged surface: 285.775  Volume: 376.25
  Hydrophobic surface: 473.707  Hydrophilic surface: 214.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01887656
IBS-ZINC04645078