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ENAMINE-ZINC04997472

 MMsINC code: MMs01573878
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1c(nnc1SCC(=O)N(Cc1ccccc1)CC)NCc1ccccc1
InChI:   InChI=1/C20H22N4OS2/c1-2-24(14-17-11-7-4-8-12-17)18(25)15-26-20-23-22-19(27-20)21-13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=56.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -6.67228  SlogP: 4.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035739  Sterimol/B1: 1.97634  Sterimol/B2: 3.37251  Sterimol/B3: 4.85155
  Sterimol/B4: 8.12917  Sterimol/L: 21.6281 
 
 Surface and Volume Properties
  Accessible surface: 698.637  Positive charged surface: 380.691  Negative charged surface: 317.946  Volume: 380.5
  Hydrophobic surface: 541.632  Hydrophilic surface: 157.005
 
 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.