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ENAMINE-ZINC06508527

 MMsINC code: MMs01665013
Type: Neutral
Formula: C16H23N5OS2
SMILES:   S(C(C(=O)Nc1c(cccc1C)C(C)C)C)c1nnc(SC)n1N
InChI:   InChI=1/C16H23N5OS2/c1-9(2)12-8-6-7-10(3)13(12)18-14(22)11(4)24-16-20-19-15(23-5)21(16)17/h6-9,11H,17H2,1-5H3,(H,18,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=92.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.526 g/mol  logS: -6.88461  SlogP: 3.26492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726605  Sterimol/B1: 2.35044  Sterimol/B2: 3.83936  Sterimol/B3: 4.54796
  Sterimol/B4: 8.31848  Sterimol/L: 18.7632 
 
 Surface and Volume Properties
  Accessible surface: 629.938  Positive charged surface: 362.582  Negative charged surface: 267.356  Volume: 347.625
  Hydrophobic surface: 377.389  Hydrophilic surface: 252.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.