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PUBCHEM-ZINC06871279

MMsINC code: MMs03884728

Type: Neutral
Formula: C22H22N6OS
SMILES:   s1c(ccc1C(=O)N1CCN(CC1)c1ncccn1)-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C22H22N6OS/c1-2-28-17-7-4-3-6-16(17)25-20(28)18-8-9-19(30-18)21(29)26-12-14-27(15-13-26)22-23-10-5-11-24-22/h3-11H,2,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -5.90226  SlogP: 3.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382568  Sterimol/B1: 2.77019  Sterimol/B2: 3.53168  Sterimol/B3: 3.64731
  Sterimol/B4: 7.86155  Sterimol/L: 20.2792 
 
 Surface and Volume Properties
  Accessible surface: 668.302  Positive charged surface: 457.511  Negative charged surface: 210.79  Volume: 390.625
  Hydrophobic surface: 564.759  Hydrophilic surface: 103.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.