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ASINEX-ZINC03899706

 MMsINC code: MMs00292842
Type: Tautomer
Formula: C16H13N3S
SMILES:   s1ccc(C)c1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C16H13N3S/c1-10-3-4-13-14(7-10)19-16(18-13)12(9-17)8-15-11(2)5-6-20-15/h3-8H,1-2H3,(H,18,19)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.7117  SlogP: 4.30542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00530301  Sterimol/B1: 2.5121  Sterimol/B2: 2.51442  Sterimol/B3: 4.49783
  Sterimol/B4: 5.09337  Sterimol/L: 16.4678 
 
 Surface and Volume Properties
  Accessible surface: 520.603  Positive charged surface: 269.213  Negative charged surface: 251.39  Volume: 268.75
  Hydrophobic surface: 432.73  Hydrophilic surface: 87.873
 
 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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Parent related molecule:


MMs00292841
ASINEX-ZINC03899706