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ENAMINE-ZINC03418387

 MMsINC code: MMs01430396
Type: Neutral
Formula: C18H26N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCCCC2)n1CC
InChI:   InChI=1/C18H26N4OS2/c1-2-22-17(15-11-8-12-24-15)20-21-18(22)25-13-16(23)19-14-9-6-4-3-5-7-10-14/h8,11-12,14H,2-7,9-10,13H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=102.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.565 g/mol  logS: -6.8101  SlogP: 4.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331164  Sterimol/B1: 2.44878  Sterimol/B2: 3.66481  Sterimol/B3: 3.7055
  Sterimol/B4: 6.82243  Sterimol/L: 20.1588 
 
 Surface and Volume Properties
  Accessible surface: 646.593  Positive charged surface: 408.684  Negative charged surface: 237.909  Volume: 359.375
  Hydrophobic surface: 519.495  Hydrophilic surface: 127.098
 
 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.