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ASINEX-ZINC04725958

 MMsINC code: MMs00366450
Type: Neutral
Formula: C15H12N3S+
SMILES:   s1cccc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C15H11N3S/c1-10-4-5-13-14(7-10)18-15(17-13)11(9-16)8-12-3-2-6-19-12/h2-8H,1H3,(H,17,18)/p+1/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -4.52684  SlogP: 3.4161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160515  Sterimol/B1: 3.00587  Sterimol/B2: 3.09382  Sterimol/B3: 4.31598
  Sterimol/B4: 4.89354  Sterimol/L: 16.657 
 
 Surface and Volume Properties
  Accessible surface: 506.271  Positive charged surface: 263.851  Negative charged surface: 242.42  Volume: 257.875
  Hydrophobic surface: 383.249  Hydrophilic surface: 123.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00366451
ASINEX-ZINC04725958