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ENAMINE-ZINC05558940

 MMsINC code: MMs01622164
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccccc1
InChI:   InChI=1/C20H24N2O4S2/c1-26-19-11-10-17(28(24,25)22-12-6-3-7-13-22)14-18(19)21-20(23)15-27-16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -5.1208  SlogP: 3.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440295  Sterimol/B1: 2.17799  Sterimol/B2: 3.09425  Sterimol/B3: 4.70866
  Sterimol/B4: 10.7761  Sterimol/L: 19.6043 
 
 Surface and Volume Properties
  Accessible surface: 697.92  Positive charged surface: 449.26  Negative charged surface: 248.66  Volume: 379
  Hydrophobic surface: 565.896  Hydrophilic surface: 132.024
 
 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.