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PUBCHEM-ZINC05487251

 MMsINC code: MMs03283495
Type: Neutral
Formula: C32H28N2S2
SMILES:   S(CCCCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C32H28N2S2/c1(11-21-35-31-23-13-3-7-17-27(23)33-28-18-8-4-14-24(28)31)2-12-22-36-32-25-15-5-9-19-29(25)34-30-20-10-6-16-26(30)32/h3-10,13-20H,1-2,11-12,21-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.722 g/mol  logS: -10.8995  SlogP: 9.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184546  Sterimol/B1: 2.43839  Sterimol/B2: 3.49457  Sterimol/B3: 4.28487
  Sterimol/B4: 9.63357  Sterimol/L: 21.4207 
 
 Surface and Volume Properties
  Accessible surface: 851.193  Positive charged surface: 480.27  Negative charged surface: 354.443  Volume: 500.25
  Hydrophobic surface: 757.01  Hydrophilic surface: 94.183
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.