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ENAMINE-ZINC05068778

 MMsINC code: MMs01582098
Type: Neutral
Formula: C24H15N5S
SMILES:   s1c2c(nc1/C(=C/c1cn(nc1-c1cccnc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C24H15N5S/c25-14-18(24-27-21-10-4-5-11-22(21)30-24)13-19-16-29(20-8-2-1-3-9-20)28-23(19)17-7-6-12-26-15-17/h1-13,15-16H/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.485 g/mol  logS: -5.827  SlogP: 5.60818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116911  Sterimol/B1: 2.52007  Sterimol/B2: 3.02035  Sterimol/B3: 3.12072
  Sterimol/B4: 11.2012  Sterimol/L: 18.9348 
 
 Surface and Volume Properties
  Accessible surface: 676.346  Positive charged surface: 347.417  Negative charged surface: 328.928  Volume: 382
  Hydrophobic surface: 554.219  Hydrophilic surface: 122.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.