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APOLLO-ZINC00153681

 MMsINC code: MMs00044081
Type: Neutral
Formula: C14H19N3S2
SMILES:   s1c(nnc1SCc1c(C)c(C)c(C)c(C)c1C)N
InChI:   InChI=1/C14H19N3S2/c1-7-8(2)10(4)12(11(5)9(7)3)6-18-14-17-16-13(15)19-14/h6H2,1-5H3,(H2,15,16)

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Potential Energy
Epot(MMFF94)=71.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.459 g/mol  logS: -6.80461  SlogP: 4.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376968  Sterimol/B1: 3.01996  Sterimol/B2: 3.44436  Sterimol/B3: 4.74624
  Sterimol/B4: 4.74786  Sterimol/L: 16.0999 
 
 Surface and Volume Properties
  Accessible surface: 517.783  Positive charged surface: 284.288  Negative charged surface: 233.495  Volume: 280.25
  Hydrophobic surface: 361.559  Hydrophilic surface: 156.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.