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CHEMSTAR-ZINC04083732

 MMsINC code: MMs01100935
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(/C/1=N\c1ccccc1C)c1cc(cc
c1)C
InChI:   InChI=1/C26H23N3OS2/c1-4-28-21-14-7-8-15-22(21)31-25(28)23-24(30)29(19-12-9-10-17(2)16-19)26(32-23)27-20-13-6-5-11-18(20)3/h5-16H,4H2,1-3H3/b25-23-,27-26-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.33865  SlogP: 6.87224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857113  Sterimol/B1: 2.43421  Sterimol/B2: 5.36956  Sterimol/B3: 6.48534
  Sterimol/B4: 8.14075  Sterimol/L: 17.1897 
 
 Surface and Volume Properties
  Accessible surface: 712.843  Positive charged surface: 385.475  Negative charged surface: 327.368  Volume: 432.375
  Hydrophobic surface: 599.127  Hydrophilic surface: 113.716
 
 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.