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ENAMINE-ZINC03597700

 MMsINC code: MMs01520250
Type: Neutral
Formula: C15H22N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(CC)CC)n1CC
InChI:   InChI=1/C15H22N4OS2/c1-4-11(5-2)16-13(20)10-22-15-18-17-14(19(15)6-3)12-8-7-9-21-12/h7-9,11H,4-6,10H2,1-3H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=43.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.5 g/mol  logS: -5.36648  SlogP: 3.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624625  Sterimol/B1: 2.41326  Sterimol/B2: 2.49303  Sterimol/B3: 5.5681
  Sterimol/B4: 5.90426  Sterimol/L: 18.542 
 
 Surface and Volume Properties
  Accessible surface: 604.333  Positive charged surface: 374.612  Negative charged surface: 229.722  Volume: 322
  Hydrophobic surface: 448.566  Hydrophilic surface: 155.767
 
 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.