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PUBCHEM-ZINC05487246

 MMsINC code: MMs03283491
Type: Neutral
Formula: C28H20N2S2
SMILES:   S(CCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C28H20N2S2/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)29-23)31-17-18-32-28-21-11-3-7-15-25(21)30-26-16-8-4-12-22(26)28/h1-16H,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.614 g/mol  logS: -10.0925  SlogP: 7.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189658  Sterimol/B1: 2.43876  Sterimol/B2: 3.15441  Sterimol/B3: 3.94514
  Sterimol/B4: 9.63325  Sterimol/L: 16.9616 
 
 Surface and Volume Properties
  Accessible surface: 725.31  Positive charged surface: 370.973  Negative charged surface: 337.858  Volume: 427
  Hydrophobic surface: 631.128  Hydrophilic surface: 94.182
 
 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.