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ENAMINE-ZINC03449677

 MMsINC code: MMs01449631
Type: Neutral
Formula: C19H24N4OS2
SMILES:   s1c(nnc1SCC(=O)NCCC=1CCCCC=1)NCc1ccccc1
InChI:   InChI=1/C19H24N4OS2/c24-17(20-12-11-15-7-3-1-4-8-15)14-25-19-23-22-18(26-19)21-13-16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=41.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.56 g/mol  logS: -6.65051  SlogP: 4.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154503  Sterimol/B1: 3.06202  Sterimol/B2: 3.5941  Sterimol/B3: 3.65486
  Sterimol/B4: 4.42633  Sterimol/L: 25.3653 
 
 Surface and Volume Properties
  Accessible surface: 718.65  Positive charged surface: 439.762  Negative charged surface: 278.888  Volume: 372.625
  Hydrophobic surface: 548.452  Hydrophilic surface: 170.198
 
 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.