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CHEMDIV-ZINC06721209

 MMsINC code: MMs01000732
Type: Neutral
Formula: C22H24N4OS
SMILES:   S(CC(=O)Nc1ccccc1CC)c1nc2c(nc1N1CCCC1)cccc2
InChI:   InChI=1/C22H24N4OS/c1-2-16-9-3-4-10-17(16)23-20(27)15-28-22-21(26-13-7-8-14-26)24-18-11-5-6-12-19(18)25-22/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=178.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -5.47991  SlogP: 4.52317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311048  Sterimol/B1: 3.25607  Sterimol/B2: 3.3413  Sterimol/B3: 4.56412
  Sterimol/B4: 8.44253  Sterimol/L: 17.0077 
 
 Surface and Volume Properties
  Accessible surface: 681.835  Positive charged surface: 453.253  Negative charged surface: 228.581  Volume: 380.25
  Hydrophobic surface: 560.492  Hydrophilic surface: 121.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.