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IFLAB-ZINC04537176

 MMsINC code: MMs02058766
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)C(C)C)n1N
InChI:   InChI=1/C17H19N5OS2/c1-11(2)12-5-7-13(8-6-12)19-15(23)10-25-17-21-20-16(22(17)18)14-4-3-9-24-14/h3-9,11H,10,18H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=86.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -7.39545  SlogP: 3.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162919  Sterimol/B1: 2.48437  Sterimol/B2: 3.24064  Sterimol/B3: 4.14519
  Sterimol/B4: 4.58868  Sterimol/L: 22.3227 
 
 Surface and Volume Properties
  Accessible surface: 644.955  Positive charged surface: 359.083  Negative charged surface: 285.872  Volume: 339.375
  Hydrophobic surface: 437.332  Hydrophilic surface: 207.623
 
 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.