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ENAMINE-ZINC03214847

 MMsINC code: MMs01309155
Type: Neutral
Formula: C23H28N6O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)Nc1n(nc(c1)C)-c1nc(cc(n1
)C)C
InChI:   InChI=1/C23H28N6O4S/c1-16-14-17(2)25-23(24-16)29-21(15-18(3)27-29)26-22(30)9-6-19-4-7-20(8-5-19)34(31,32)28-10-12-33-13-11-28/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=115.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.581 g/mol  logS: -4.41324  SlogP: 2.17973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294343  Sterimol/B1: 2.38595  Sterimol/B2: 3.61772  Sterimol/B3: 3.61798
  Sterimol/B4: 10.309  Sterimol/L: 22.337 
 
 Surface and Volume Properties
  Accessible surface: 804.98  Positive charged surface: 524.614  Negative charged surface: 280.366  Volume: 444.625
  Hydrophobic surface: 671.635  Hydrophilic surface: 133.345
 
 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: no related molecules available.