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IBS-ZINC01178360

 MMsINC code: MMs01762147
Type: Neutral
Formula: C26H26N4O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1C)C1=NN(CC(=O)Nc2ccc(OC)cc2)C(=O)c2
c1cccc2
InChI:   InChI=1/C26H26N4O5S/c1-17-9-10-18(15-23(17)36(33,34)29(2)3)25-21-7-5-6-8-22(21)26(32)30(28-25)16-24(31)27-19-11-13-20(35-4)14-12-19/h5-15H,16H2,1-4H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=168.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.583 g/mol  logS: -5.9742  SlogP: 3.10082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727603  Sterimol/B1: 3.23194  Sterimol/B2: 4.91355  Sterimol/B3: 5.29488
  Sterimol/B4: 9.86321  Sterimol/L: 18.9096 
 
 Surface and Volume Properties
  Accessible surface: 792.358  Positive charged surface: 506.939  Negative charged surface: 285.419  Volume: 458.75
  Hydrophobic surface: 642.797  Hydrophilic surface: 149.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.