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PUBCHEM-ZINC02313110

MMsINC code: MMs02885147

Type: Neutral
Formula: C24H26N4O4S
SMILES:   S(=O)(=O)(Nc1n(c2nc3c(nc2c1C(OCC)=O)cccc3)CCCCC)c1ccccc1
InChI:   InChI=1/C24H26N4O4S/c1-3-5-11-16-28-22(27-33(30,31)17-12-7-6-8-13-17)20(24(29)32-4-2)21-23(28)26-19-15-10-9-14-18(19)25-21/h6-10,12-15,27H,3-5,11,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.562 g/mol  logS: -6.78787  SlogP: 5.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.501221  Sterimol/B1: 3.50102  Sterimol/B2: 7.2002  Sterimol/B3: 7.2553
  Sterimol/B4: 9.26622  Sterimol/L: 14.8909 
 
 Surface and Volume Properties
  Accessible surface: 755.617  Positive charged surface: 471.58  Negative charged surface: 284.037  Volume: 430.375
  Hydrophobic surface: 590.871  Hydrophilic surface: 164.746
 
 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.