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KEYORGANICS-ZINC01384043

 MMsINC code: MMs02095043
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1cc(nc1Cc1ccc(OC)cc1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O3S/c1-24-16-7-3-14(4-8-16)11-19-22-18(13-26-19)20(23)21-12-15-5-9-17(25-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.05697  SlogP: 3.94747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791897  Sterimol/B1: 2.22481  Sterimol/B2: 2.63268  Sterimol/B3: 5.07682
  Sterimol/B4: 10.2774  Sterimol/L: 15.9148 
 
 Surface and Volume Properties
  Accessible surface: 666.637  Positive charged surface: 432.756  Negative charged surface: 233.881  Volume: 348.875
  Hydrophobic surface: 590.563  Hydrophilic surface: 76.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.