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ASINEX-ZINC01356064

 MMsINC code: MMs00244366
Type: Neutral
Formula: C16H19N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1CC)C(C)C)cccc2
InChI:   InChI=1/C16H19N5OS2/c1-4-21-14(10(2)3)19-20-16(21)23-9-13(22)18-15-17-11-7-5-6-8-12(11)24-15/h5-8,10H,4,9H2,1-3H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=44.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.494 g/mol  logS: -5.50685  SlogP: 4.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212127  Sterimol/B1: 2.52564  Sterimol/B2: 2.75991  Sterimol/B3: 4.39348
  Sterimol/B4: 6.54331  Sterimol/L: 20.335 
 
 Surface and Volume Properties
  Accessible surface: 622.448  Positive charged surface: 367.319  Negative charged surface: 255.129  Volume: 330.75
  Hydrophobic surface: 412.985  Hydrophilic surface: 209.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.