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PUBCHEM-ZINC02191308

 MMsINC code: MMs02883821
Type: Neutral
Formula: C22H29N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cnccc1N1CCN(\N=C\c2ccc(cc2)C)CC1
InChI:   InChI=1/C22H29N5O2S/c1-19-5-7-20(8-6-19)17-24-26-15-13-25(14-16-26)21-9-10-23-18-22(21)30(28,29)27-11-3-2-4-12-27/h5-10,17-18H,2-4,11-16H2,1H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -3.01271  SlogP: 2.72072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709343  Sterimol/B1: 3.34817  Sterimol/B2: 4.29221  Sterimol/B3: 5.7927
  Sterimol/B4: 6.7408  Sterimol/L: 18.3189 
 
 Surface and Volume Properties
  Accessible surface: 680.62  Positive charged surface: 483.233  Negative charged surface: 197.387  Volume: 409.375
  Hydrophobic surface: 586.393  Hydrophilic surface: 94.227
 
 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.