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ENAMINE-ZINC04536915

 MMsINC code: MMs01546388
Type: Neutral
Formula: C16H23N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)N(C)C2CCCCC2)C)n1N
InChI:   InChI=1/C16H23N5OS2/c1-11(15(22)20(2)12-7-4-3-5-8-12)24-16-19-18-14(21(16)17)13-9-6-10-23-13/h6,9-12H,3-5,7-8,17H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.526 g/mol  logS: -5.75959  SlogP: 2.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387985  Sterimol/B1: 2.26007  Sterimol/B2: 2.54042  Sterimol/B3: 4.73429
  Sterimol/B4: 5.5207  Sterimol/L: 20.3188 
 
 Surface and Volume Properties
  Accessible surface: 614.026  Positive charged surface: 376.91  Negative charged surface: 237.116  Volume: 336.5
  Hydrophobic surface: 457.104  Hydrophilic surface: 156.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.