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ENAMINE-ZINC03602458

 MMsINC code: MMs01521487
Type: Neutral
Formula: C24H20N2O5S2
SMILES:   s1c2c(nc1COC(=O)c1cc(S(=O)(=O)N3CCc4c3cccc4)ccc1OC)cccc2
InChI:   InChI=1/C24H20N2O5S2/c1-30-21-11-10-17(33(28,29)26-13-12-16-6-2-4-8-20(16)26)14-18(21)24(27)31-15-23-25-19-7-3-5-9-22(19)32-23/h2-11,14H,12-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.565 g/mol  logS: -6.02311  SlogP: 4.67967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707855  Sterimol/B1: 2.39802  Sterimol/B2: 2.83566  Sterimol/B3: 5.47013
  Sterimol/B4: 11.3459  Sterimol/L: 18.3351 
 
 Surface and Volume Properties
  Accessible surface: 757.991  Positive charged surface: 440.273  Negative charged surface: 317.718  Volume: 419.625
  Hydrophobic surface: 640.486  Hydrophilic surface: 117.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.