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ENAMINE-ZINC04997430

 MMsINC code: MMs01573871
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1c(nnc1SCC(=O)N(Cc1ccccc1C)C)NCc1ccccc1
InChI:   InChI=1/C20H22N4OS2/c1-15-8-6-7-11-17(15)13-24(2)18(25)14-26-20-23-22-19(27-20)21-12-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=69.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -6.81899  SlogP: 4.74212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223749  Sterimol/B1: 2.92802  Sterimol/B2: 3.73611  Sterimol/B3: 4.47186
  Sterimol/B4: 6.02001  Sterimol/L: 22.9707 
 
 Surface and Volume Properties
  Accessible surface: 700.781  Positive charged surface: 394.391  Negative charged surface: 306.389  Volume: 379.25
  Hydrophobic surface: 561.315  Hydrophilic surface: 139.466
 
 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.