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ASINEX-ZINC01339962

 MMsINC code: MMs00239429
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2cc(ccc2cc1CC)C
InChI:   InChI=1/C22H24N2O3S/c1-5-15-11-16-7-6-14(2)10-18(16)24-22(15)28-13-21(25)23-19-12-17(26-3)8-9-20(19)27-4/h6-12H,5,13H2,1-4H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.55288  SlogP: 4.85359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324219  Sterimol/B1: 2.1591  Sterimol/B2: 2.54138  Sterimol/B3: 4.59113
  Sterimol/B4: 9.91177  Sterimol/L: 18.8033 
 
 Surface and Volume Properties
  Accessible surface: 712.528  Positive charged surface: 494.119  Negative charged surface: 212.44  Volume: 384.875
  Hydrophobic surface: 594.416  Hydrophilic surface: 118.112
 
 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.