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PUBCHEM-ZINC05882108

 MMsINC code: MMs03426910
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1c(cc(OCC(=O)N2CCOCC2)cc1C)C
InChI:   InChI=1/C18H22N2O5S2/c1-13-10-15(25-12-16(21)20-5-7-24-8-6-20)11-14(2)18(13)19-27(22,23)17-4-3-9-26-17/h3-4,9-11,19H,5-8,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.74111  SlogP: 2.40334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945902  Sterimol/B1: 2.54888  Sterimol/B2: 3.18533  Sterimol/B3: 6.27763
  Sterimol/B4: 6.55227  Sterimol/L: 17.505 
 
 Surface and Volume Properties
  Accessible surface: 633.949  Positive charged surface: 397.658  Negative charged surface: 236.291  Volume: 361.375
  Hydrophobic surface: 510.791  Hydrophilic surface: 123.158
 
 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.