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IBS-ZINC02448727

 MMsINC code: MMs01867782
Type: Neutral
Formula: C26H26N4O5S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)CCc1cc(OC)c(OC)cc1)cccc3)c1ccc(OC
)cc1
InChI:   InChI=1/C26H26N4O5S/c1-33-19-9-11-20(12-10-19)36(31,32)30-17-29(15-14-18-8-13-23(34-2)24(16-18)35-3)25-26(30)28-22-7-5-4-6-21(22)27-25/h4-13,16H,14-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.583 g/mol  logS: -4.80628  SlogP: 3.87107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061333  Sterimol/B1: 2.65898  Sterimol/B2: 3.46695  Sterimol/B3: 5.93973
  Sterimol/B4: 10.9793  Sterimol/L: 21.403 
 
 Surface and Volume Properties
  Accessible surface: 795.173  Positive charged surface: 538.977  Negative charged surface: 256.196  Volume: 458.625
  Hydrophobic surface: 667.733  Hydrophilic surface: 127.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.