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PUBCHEM-ZINC04782733

 MMsINC code: MMs03171039
Type: Neutral
Formula: C25H20FN3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(/C/1=N\c1cc(ccc1)C)c1ccc
(F)cc1
InChI:   InChI=1/C25H20FN3OS2/c1-3-28-20-9-4-5-10-21(20)31-24(28)22-23(30)29(19-13-11-17(26)12-14-19)25(32-22)27-18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3/b24-22+,27-25-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.585 g/mol  logS: -8.47316  SlogP: 6.70292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619748  Sterimol/B1: 2.55154  Sterimol/B2: 4.15974  Sterimol/B3: 4.87574
  Sterimol/B4: 9.88504  Sterimol/L: 17.6705 
 
 Surface and Volume Properties
  Accessible surface: 706.206  Positive charged surface: 382.558  Negative charged surface: 323.648  Volume: 416.875
  Hydrophobic surface: 602.93  Hydrophilic surface: 103.276
 
 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.