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ASINEX-ZINC04114716

 MMsINC code: MMs00304562
Type: Tautomer
Formula: C15H14N4S
SMILES:   S1C(=N)C(C#N)C(C(C)c2ccccc2)C(C#N)=C1N
InChI:   InChI=1/C15H14N4S/c1-9(10-5-3-2-4-6-10)13-11(7-16)14(18)20-15(19)12(13)8-17/h2-6,9,11,13,18H,19H2,1H3/b18-14-/t9-,11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=90.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -3.97764  SlogP: 2.96404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187866  Sterimol/B1: 2.55029  Sterimol/B2: 3.26119  Sterimol/B3: 5.13412
  Sterimol/B4: 7.57286  Sterimol/L: 13.2643 
 
 Surface and Volume Properties
  Accessible surface: 470.007  Positive charged surface: 235.886  Negative charged surface: 234.121  Volume: 265.125
  Hydrophobic surface: 208.458  Hydrophilic surface: 261.549
 
 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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Parent related molecule:


MMs00304561
ASINEX-ZINC04114716