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IBS-ZINC02397462

 MMsINC code: MMs01850708
Type: Neutral
Formula: C26H28N4O2S2
SMILES:   s1c2c(ncnc2SCC(=O)Nc2ccc(OCC)cc2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C26H28N4O2S2/c1-4-32-17-10-8-16(9-11-17)29-21(31)13-33-26-24-23(27-14-28-26)22-19-7-5-6-18(19)20(12-15(2)3)30-25(22)34-24/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.668 g/mol  logS: -9.40986  SlogP: 6.05611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010218  Sterimol/B1: 3.02838  Sterimol/B2: 3.41686  Sterimol/B3: 3.74199
  Sterimol/B4: 7.39891  Sterimol/L: 25.8481 
 
 Surface and Volume Properties
  Accessible surface: 821.951  Positive charged surface: 548.525  Negative charged surface: 267.743  Volume: 461.625
  Hydrophobic surface: 605.065  Hydrophilic surface: 216.886
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.