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ENAMINE-ZINC03597711

 MMsINC code: MMs01520254
Type: Neutral
Formula: C17H24N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCC2C)n1CC
InChI:   InChI=1/C17H24N4OS2/c1-3-21-16(14-9-6-10-23-14)19-20-17(21)24-11-15(22)18-13-8-5-4-7-12(13)2/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3,(H,18,22)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=45.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.538 g/mol  logS: -5.98143  SlogP: 4.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536459  Sterimol/B1: 2.38974  Sterimol/B2: 3.95705  Sterimol/B3: 4.46141
  Sterimol/B4: 7.05005  Sterimol/L: 19.0573 
 
 Surface and Volume Properties
  Accessible surface: 624.318  Positive charged surface: 390.67  Negative charged surface: 233.648  Volume: 344.875
  Hydrophobic surface: 489.484  Hydrophilic surface: 134.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.