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ENAMINE-ZINC05258978

 MMsINC code: MMs01603085
Type: Neutral
Formula: C25H16N4S
SMILES:   s1c2c(nc1/C(=C/c1cn(nc1-c1ccccc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C25H16N4S/c26-16-19(25-27-22-13-7-8-14-23(22)30-25)15-20-17-29(21-11-5-2-6-12-21)28-24(20)18-9-3-1-4-10-18/h1-15,17H/b19-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.497 g/mol  logS: -7.08514  SlogP: 6.21318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140261  Sterimol/B1: 2.53681  Sterimol/B2: 2.76841  Sterimol/B3: 2.92648
  Sterimol/B4: 11.7482  Sterimol/L: 18.9395 
 
 Surface and Volume Properties
  Accessible surface: 681.713  Positive charged surface: 328.232  Negative charged surface: 353.481  Volume: 386.5
  Hydrophobic surface: 576.641  Hydrophilic surface: 105.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.