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CHEMDIV-ZINC05875370

 MMsINC code: MMs00997584
Type: Neutral
Formula: C21H16N2O2S2
SMILES:   s1c2c(nc1-c1ccc(S(=O)(=O)N3CCc4c3cccc4)cc1)cccc2
InChI:   InChI=1/C21H16N2O2S2/c24-27(25,23-14-13-15-5-1-3-7-19(15)23)17-11-9-16(10-12-17)21-22-18-6-2-4-8-20(18)26-21/h1-12H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -6.67694  SlogP: 4.71467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694148  Sterimol/B1: 2.40217  Sterimol/B2: 3.30758  Sterimol/B3: 5.3291
  Sterimol/B4: 7.25202  Sterimol/L: 17.6452 
 
 Surface and Volume Properties
  Accessible surface: 620.261  Positive charged surface: 320.105  Negative charged surface: 300.156  Volume: 349.75
  Hydrophobic surface: 543.67  Hydrophilic surface: 76.591
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.