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IBS-ZINC04817160

 MMsINC code: MMs01898372
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cc(nc1/C(=C\Nc1ccc(OC)cc1)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N3OS/c1-14-3-5-15(6-4-14)19-13-25-20(23-19)16(11-21)12-22-17-7-9-18(24-2)10-8-17/h3-10,12-13,22H,1-2H3/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.2297  SlogP: 5.1037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00239395  Sterimol/B1: 2.37488  Sterimol/B2: 2.51217  Sterimol/B3: 4.47249
  Sterimol/B4: 5.31351  Sterimol/L: 21.2129 
 
 Surface and Volume Properties
  Accessible surface: 639.873  Positive charged surface: 342.458  Negative charged surface: 297.416  Volume: 339.25
  Hydrophobic surface: 540.275  Hydrophilic surface: 99.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.