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ENAMINE-ZINC05680358

 MMsINC code: MMs01632374
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H22N2O5S2/c1-24-15-6-5-14(12-16(15)25-2)19-18(21)13-7-9-20(10-8-13)27(22,23)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.576 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: 0.0402818  Sterimol/B1: 2.28848  Sterimol/B2: 3.39052  Sterimol/B3: 4.33398
  Sterimol/B4: 7.48582  Sterimol/L: 20.4684 
 
 Surface and Volume Properties
  Accessible surface: 654.077  Positive charged surface: 428.602  Negative charged surface: 225.476  Volume: 360.375
  Hydrophobic surface: 548.992  Hydrophilic surface: 105.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.