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ASINEX-ZINC02301076

 MMsINC code: MMs00268272
Type: Neutral
Formula: C28H16S
SMILES:   s1c2cc(ccc2c2c1cc(cc2)C#Cc1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C28H16S/c1-3-7-21(8-4-1)11-13-23-15-17-25-26-18-16-24(20-28(26)29-27(25)19-23)14-12-22-9-5-2-6-10-22/h1-10,15-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.502 g/mol  logS: -10.0714  SlogP: 6.85412  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.46918e-07  Sterimol/B1: 2.18417  Sterimol/B2: 2.18583  Sterimol/B3: 3.58536
  Sterimol/B4: 4.76429  Sterimol/L: 25.6298 
 
 Surface and Volume Properties
  Accessible surface: 729.631  Positive charged surface: 334.327  Negative charged surface: 384.176  Volume: 391.875
  Hydrophobic surface: 729.631  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.