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ASINEX-ZINC04102828

 MMsINC code: MMs00303547
Type: Neutral
Formula: C16H16N4S
SMILES:   S1C(=N)C(C#N)C(CC(C)c2ccccc2)C(C#N)=C1N
InChI:   InChI=1/C16H16N4S/c1-10(11-5-3-2-4-6-11)7-12-13(8-17)15(19)21-16(20)14(12)9-18/h2-6,10,12-13,19H,7,20H2,1H3/b19-15-/t10-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -4.49286  SlogP: 3.35414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147316  Sterimol/B1: 1.969  Sterimol/B2: 4.13135  Sterimol/B3: 5.89979
  Sterimol/B4: 6.9024  Sterimol/L: 13.946 
 
 Surface and Volume Properties
  Accessible surface: 513.829  Positive charged surface: 255.567  Negative charged surface: 258.263  Volume: 285
  Hydrophobic surface: 233.996  Hydrophilic surface: 279.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00303548
ASINEX-ZINC04102828