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PUBCHEM-ZINC05487919

 MMsINC code: MMs03283696
Type: Neutral
Formula: C30H24N2OS2
SMILES:   S(CCOCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C30H24N2OS2/c1-5-13-25-21(9-1)29(22-10-2-6-14-26(22)31-25)34-19-17-33-18-20-35-30-23-11-3-7-15-27(23)32-28-16-8-4-12-24(28)30/h1-16H,17-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.667 g/mol  logS: -10.2351  SlogP: 7.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056702  Sterimol/B1: 2.43784  Sterimol/B2: 3.78578  Sterimol/B3: 4.06121
  Sterimol/B4: 9.63551  Sterimol/L: 18.6166 
 
 Surface and Volume Properties
  Accessible surface: 811.164  Positive charged surface: 453.496  Negative charged surface: 340.963  Volume: 470.25
  Hydrophobic surface: 708.672  Hydrophilic surface: 102.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.