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IFLAB-ZINC02698971

 MMsINC code: MMs01995545
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H27N3O4S/c1-16-5-7-17(8-6-16)31(27,28)22-15-24-19-14-21(30-4)20(29-3)13-18(19)23(22)26-11-9-25(2)10-12-26/h5-8,13-15H,9-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=220.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.48679  SlogP: 3.14502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175893  Sterimol/B1: 2.21979  Sterimol/B2: 4.02419  Sterimol/B3: 7.17805
  Sterimol/B4: 7.98487  Sterimol/L: 16.8469 
 
 Surface and Volume Properties
  Accessible surface: 648.439  Positive charged surface: 479.234  Negative charged surface: 166.046  Volume: 404.875
  Hydrophobic surface: 550.617  Hydrophilic surface: 97.822
 
 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: 1
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Ions/Tautomers related molecules


MMs01995546
IFLAB-ZINC02698971