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PUBCHEM-ZINC05490907

 MMsINC code: MMs03285419
Type: Neutral
Formula: C26H18N2S
SMILES:   s1c2c(nc1-c1nc-3c(CCc4c-3cccc4)c(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C26H18N2S/c1-2-8-17(9-3-1)21-16-23(26-28-22-12-6-7-13-24(22)29-26)27-25-19-11-5-4-10-18(19)14-15-20(21)25/h1-13,16H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.51 g/mol  logS: -8.82022  SlogP: 6.79084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281027  Sterimol/B1: 2.31912  Sterimol/B2: 3.05638  Sterimol/B3: 3.16772
  Sterimol/B4: 12.1094  Sterimol/L: 16.1285 
 
 Surface and Volume Properties
  Accessible surface: 653.498  Positive charged surface: 342.914  Negative charged surface: 301.983  Volume: 378.125
  Hydrophobic surface: 607.617  Hydrophilic surface: 45.881
 
 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.