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ENAMINE-ZINC03213791

 MMsINC code: MMs01308564
Type: Neutral
Formula: C21H24N6O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1nc(cc(n1)C
)C
InChI:   InChI=1/C21H24N6O4S/c1-14-12-15(2)23-21(22-14)27-19(13-16(3)25-27)24-20(28)17-4-6-18(7-5-17)32(29,30)26-8-10-31-11-9-26/h4-7,12-13H,8-11H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=125.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.527 g/mol  logS: -4.46985  SlogP: 1.86076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340619  Sterimol/B1: 2.47312  Sterimol/B2: 3.40399  Sterimol/B3: 4.0511
  Sterimol/B4: 9.72723  Sterimol/L: 18.8314 
 
 Surface and Volume Properties
  Accessible surface: 728.776  Positive charged surface: 458.202  Negative charged surface: 270.574  Volume: 409.25
  Hydrophobic surface: 591.686  Hydrophilic surface: 137.09
 
 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.