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ASINEX-ZINC00538349

 MMsINC code: MMs00138597
Type: Neutral
Formula: C22H30N6O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC
)cc1
InChI:   InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

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Potential Energy
Epot(MMFF94)=81.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.586 g/mol  logS: -3.81058  SlogP: 1.88827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662954  Sterimol/B1: 2.53648  Sterimol/B2: 4.36862  Sterimol/B3: 6.15827
  Sterimol/B4: 8.57011  Sterimol/L: 18.9095 
 
 Surface and Volume Properties
  Accessible surface: 727.8  Positive charged surface: 548.939  Negative charged surface: 178.861  Volume: 437.625
  Hydrophobic surface: 547.002  Hydrophilic surface: 180.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00138598
ASINEX-ZINC00538349