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IFLAB-ZINC02698949

 MMsINC code: MMs01995536
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCC2(OCCO2)CC1)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O5S/c1-3-30-19-6-9-22-21(16-19)24(27-12-10-25(11-13-27)31-14-15-32-25)23(17-26-22)33(28,29)20-7-4-18(2)5-8-20/h4-9,16-17H,3,10-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.75935  SlogP: 4.11802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184681  Sterimol/B1: 3.26923  Sterimol/B2: 6.38985  Sterimol/B3: 6.41492
  Sterimol/B4: 7.1193  Sterimol/L: 16.9326 
 
 Surface and Volume Properties
  Accessible surface: 696.125  Positive charged surface: 472.456  Negative charged surface: 220.686  Volume: 426.75
  Hydrophobic surface: 574.4  Hydrophilic surface: 121.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.