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ENAMINE-ZINC03263156

 MMsINC code: MMs01337938
Type: Neutral
Formula: C22H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)Nc1cc3OCCOc3cc1)cccc2
InChI:   InChI=1/C22H20N2O5S2/c25-22(23-17-7-8-19-20(13-17)29-10-9-28-19)18-12-15-4-1-2-5-16(15)14-24(18)31(26,27)21-6-3-11-30-21/h1-8,11,13,18H,9-10,12,14H2,(H,23,25)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.543 g/mol  logS: -5.46125  SlogP: 3.53997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12204  Sterimol/B1: 2.52262  Sterimol/B2: 3.22812  Sterimol/B3: 7.12157
  Sterimol/B4: 7.61382  Sterimol/L: 18.2854 
 
 Surface and Volume Properties
  Accessible surface: 663.68  Positive charged surface: 403.9  Negative charged surface: 259.779  Volume: 390.375
  Hydrophobic surface: 573.97  Hydrophilic surface: 89.71
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.