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ASINEX-ZINC02365890

 MMsINC code: MMs00270320
Type: Neutral
Formula: C21H27N5O2S
SMILES:   s1c2c(ncnc2NCCCOC)c2c3c(CCCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C21H27N5O2S/c1-27-10-4-7-22-19-18-17(23-13-24-19)16-14-5-2-3-6-15(14)20(25-21(16)29-18)26-8-11-28-12-9-26/h13H,2-12H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -5.65508  SlogP: 3.40324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284244  Sterimol/B1: 3.56912  Sterimol/B2: 3.58685  Sterimol/B3: 4.03668
  Sterimol/B4: 7.55381  Sterimol/L: 20.0531 
 
 Surface and Volume Properties
  Accessible surface: 697.819  Positive charged surface: 579.818  Negative charged surface: 112.31  Volume: 391.75
  Hydrophobic surface: 577.655  Hydrophilic surface: 120.164
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.