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IFLAB-ZINC05242141

 MMsINC code: MMs02081539
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cc(ccc2)CC)n1N
InChI:   InChI=1/C16H17N5OS2/c1-2-11-5-3-6-12(9-11)18-14(22)10-24-16-20-19-15(21(16)17)13-7-4-8-23-13/h3-9H,2,10,17H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=79.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.88023  SlogP: 3.01357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128351  Sterimol/B1: 2.18551  Sterimol/B2: 2.55293  Sterimol/B3: 3.40518
  Sterimol/B4: 6.06066  Sterimol/L: 21.4542 
 
 Surface and Volume Properties
  Accessible surface: 625.214  Positive charged surface: 345.144  Negative charged surface: 280.07  Volume: 323.25
  Hydrophobic surface: 431.05  Hydrophilic surface: 194.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.