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PEAKDALE-ZINC01505303

 MMsINC code: MMs02613868
Type: Neutral
Formula: C22H28N4O4S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCC(CC2)C(OCC)=O)-c2ccccc2)CC1)C
InChI:   InChI=1/C22H28N4O4S/c1-3-30-22(27)17-9-12-25(13-10-17)21-18-15-26(31(2,28)29)14-11-19(18)23-20(24-21)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.556 g/mol  logS: -4.4507  SlogP: 2.50717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067007  Sterimol/B1: 2.55562  Sterimol/B2: 5.31673  Sterimol/B3: 6.85737
  Sterimol/B4: 9.33561  Sterimol/L: 18.1062 
 
 Surface and Volume Properties
  Accessible surface: 734.728  Positive charged surface: 485.176  Negative charged surface: 243.295  Volume: 411.375
  Hydrophobic surface: 591.937  Hydrophilic surface: 142.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.