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ENAMINE-ZINC03383668

 MMsINC code: MMs01408707
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1c(nnc1SCC(=O)NCCCc1ccccc1)NC(C)C
InChI:   InChI=1/C16H22N4OS2/c1-12(2)18-15-19-20-16(23-15)22-11-14(21)17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,21)(H,18,19)

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Potential Energy
Epot(MMFF94)=35.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -5.60082  SlogP: 3.19947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252309  Sterimol/B1: 2.5211  Sterimol/B2: 2.71453  Sterimol/B3: 4.88362
  Sterimol/B4: 6.2918  Sterimol/L: 21.923 
 
 Surface and Volume Properties
  Accessible surface: 660.822  Positive charged surface: 393.059  Negative charged surface: 267.763  Volume: 335.875
  Hydrophobic surface: 472.303  Hydrophilic surface: 188.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.