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ENAMINE-ZINC05062673

 MMsINC code: MMs01581317
Type: Neutral
Formula: C17H22N2OS2
SMILES:   s1c2c(nc1CSCC(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C17H22N2OS2/c1-12-6-2-3-7-13(12)18-16(20)10-21-11-17-19-14-8-4-5-9-15(14)22-17/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.508 g/mol  logS: -4.71273  SlogP: 4.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352941  Sterimol/B1: 2.09884  Sterimol/B2: 3.03113  Sterimol/B3: 4.07061
  Sterimol/B4: 6.79409  Sterimol/L: 19.4884 
 
 Surface and Volume Properties
  Accessible surface: 614.595  Positive charged surface: 388.676  Negative charged surface: 225.919  Volume: 321.5
  Hydrophobic surface: 500.359  Hydrophilic surface: 114.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.