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PUBCHEM-ZINC06023702

 MMsINC code: MMs03498679
Type: Neutral
Formula: C25H28N4O3S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(Nc2c3c(nc4ncccc24)cccc3)cc1)CCCCCC
InChI:   InChI=1/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -7.8549  SlogP: 5.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133936  Sterimol/B1: 4.51688  Sterimol/B2: 4.74252  Sterimol/B3: 5.73573
  Sterimol/B4: 8.29805  Sterimol/L: 19.2599 
 
 Surface and Volume Properties
  Accessible surface: 777.682  Positive charged surface: 522.614  Negative charged surface: 249.828  Volume: 441.125
  Hydrophobic surface: 608.856  Hydrophilic surface: 168.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.