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CHEMDIV-ZINC02948726

 MMsINC code: MMs00896915
Type: Neutral
Formula: C20H28N4O2S
SMILES:   S(CC(=O)NCCCOC)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4O2S/c1-26-13-7-12-21-18(25)14-27-20-23-17-11-6-5-10-16(17)19(24-20)22-15-8-3-2-4-9-15/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H,21,25)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=40.0908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -5.8534  SlogP: 3.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189218  Sterimol/B1: 3.43075  Sterimol/B2: 3.45854  Sterimol/B3: 4.76002
  Sterimol/B4: 8.41491  Sterimol/L: 21.6906 
 
 Surface and Volume Properties
  Accessible surface: 724.76  Positive charged surface: 531.932  Negative charged surface: 187.695  Volume: 385
  Hydrophobic surface: 592.943  Hydrophilic surface: 131.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.