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MAYBRIDGE-ZINC00171704

 MMsINC code: MMs02146450
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c(ccc1C(=O)NC(=O)Nc1nc(ccc1)C)C(C)(C)C
InChI:   InChI=1/C16H19N3O2S/c1-10-6-5-7-13(17-10)18-15(21)19-14(20)11-8-9-12(22-11)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=46.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.67528  SlogP: 3.71092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201264  Sterimol/B1: 2.06688  Sterimol/B2: 3.59342  Sterimol/B3: 3.65399
  Sterimol/B4: 6.61769  Sterimol/L: 18.2668 
 
 Surface and Volume Properties
  Accessible surface: 578.213  Positive charged surface: 343.405  Negative charged surface: 234.808  Volume: 303.125
  Hydrophobic surface: 417.379  Hydrophilic surface: 160.834
 
 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.