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CHEMDIV-ZINC04904305

 MMsINC code: MMs00962731
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C18H22N2O5S2/c1-24-14-7-8-15(16(11-14)25-2)19-18(21)13-5-3-9-20(12-13)27(22,23)17-6-4-10-26-17/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,19,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.6695  SlogP: 2.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056329  Sterimol/B1: 2.08348  Sterimol/B2: 3.1943  Sterimol/B3: 4.77689
  Sterimol/B4: 8.42783  Sterimol/L: 18.3106 
 
 Surface and Volume Properties
  Accessible surface: 654.713  Positive charged surface: 424.274  Negative charged surface: 230.44  Volume: 357.5
  Hydrophobic surface: 556.141  Hydrophilic surface: 98.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.