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ASINEX-ZINC00419950

 MMsINC code: MMs00133006
Type: Neutral
Formula: C16H17N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1C)C)C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C16H17N5OS/c1-9-4-5-13(10(2)6-9)20-15(22)11(3)23-16-19-8-12(7-17)14(18)21-16/h4-6,8,11H,1-3H3,(H,20,22)(H2,18,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=63.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.412 g/mol  logS: -5.25198  SlogP: 2.66662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412681  Sterimol/B1: 2.82859  Sterimol/B2: 3.06485  Sterimol/B3: 4.20647
  Sterimol/B4: 5.4443  Sterimol/L: 19.2449 
 
 Surface and Volume Properties
  Accessible surface: 597.157  Positive charged surface: 355.642  Negative charged surface: 241.515  Volume: 307.875
  Hydrophobic surface: 350.215  Hydrophilic surface: 246.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.