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KEYORGANICS-ZINC01385079

 MMsINC code: MMs02095695
Type: Neutral
Formula: C22H16N2O3S
SMILES:   s1cccc1C(Oc1ccccc1C(=O)c1cn(nc1)-c1ccc(cc1)C)=O
InChI:   InChI=1/C22H16N2O3S/c1-15-8-10-17(11-9-15)24-14-16(13-23-24)21(25)18-5-2-3-6-19(18)27-22(26)20-7-4-12-28-20/h2-14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -6.00625  SlogP: 4.69242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776176  Sterimol/B1: 3.69919  Sterimol/B2: 4.08415  Sterimol/B3: 5.8576
  Sterimol/B4: 7.33442  Sterimol/L: 16.9953 
 
 Surface and Volume Properties
  Accessible surface: 654.343  Positive charged surface: 312.605  Negative charged surface: 341.738  Volume: 360
  Hydrophobic surface: 575.662  Hydrophilic surface: 78.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.