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PUBCHEM-ZINC04782739

 MMsINC code: MMs03171045
Type: Neutral
Formula: C25H20FN3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\Cc1ccccc1)c1ccc(F
)cc1
InChI:   InChI=1/C25H20FN3OS2/c1-2-28-20-10-6-7-11-21(20)31-24(28)22-23(30)29(19-14-12-18(26)13-15-19)25(32-22)27-16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/b24-22+,27-25-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.585 g/mol  logS: -7.94328  SlogP: 6.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846437  Sterimol/B1: 2.00738  Sterimol/B2: 3.68602  Sterimol/B3: 5.78509
  Sterimol/B4: 9.00451  Sterimol/L: 18.2291 
 
 Surface and Volume Properties
  Accessible surface: 720.308  Positive charged surface: 392.893  Negative charged surface: 327.415  Volume: 420
  Hydrophobic surface: 606.888  Hydrophilic surface: 113.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.