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IFLAB-ZINC01513471

 MMsINC code: MMs01985012
Type: Neutral
Formula: C26H28N4O3S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C26H28N4O3S/c1-3-17-30(18-4-2)34(32,33)20-15-13-19(14-16-20)26(31)29-22-10-6-5-9-21(22)25-27-23-11-7-8-12-24(23)28-25/h5-16H,3-4,17-18H2,1-2H3,(H,27,28)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.601 g/mol  logS: -7.43175  SlogP: 5.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717504  Sterimol/B1: 2.24191  Sterimol/B2: 4.53502  Sterimol/B3: 7.46259
  Sterimol/B4: 8.96307  Sterimol/L: 19.4658 
 
 Surface and Volume Properties
  Accessible surface: 763.236  Positive charged surface: 445.708  Negative charged surface: 317.527  Volume: 452.75
  Hydrophobic surface: 610.405  Hydrophilic surface: 152.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.