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PUBCHEM-ZINC05487247

 MMsINC code: MMs03283492
Type: Neutral
Formula: C29H22N2S2
SMILES:   S(CCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C29H22N2S2/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)30-24)32-18-9-19-33-29-22-12-3-7-16-26(22)31-27-17-8-4-13-23(27)29/h1-8,10-17H,9,18-19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.641 g/mol  logS: -10.2942  SlogP: 8.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633598  Sterimol/B1: 2.43776  Sterimol/B2: 3.69998  Sterimol/B3: 3.99044
  Sterimol/B4: 9.63604  Sterimol/L: 16.5348 
 
 Surface and Volume Properties
  Accessible surface: 756.843  Positive charged surface: 400.59  Negative charged surface: 339.624  Volume: 448.5
  Hydrophobic surface: 660.659  Hydrophilic surface: 96.184
 
 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.