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PUBCHEM-ZINC03107446

 MMsINC code: MMs02995092
Type: Neutral
Formula: C24H18S
SMILES:   Sc1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H18S/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h1-17,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.474 g/mol  logS: -9.682  SlogP: 6.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730988  Sterimol/B1: 2.56205  Sterimol/B2: 3.13193  Sterimol/B3: 3.36031
  Sterimol/B4: 11.3144  Sterimol/L: 14.6112 
 
 Surface and Volume Properties
  Accessible surface: 604.528  Positive charged surface: 294.394  Negative charged surface: 290.943  Volume: 343.625
  Hydrophobic surface: 578.266  Hydrophilic surface: 26.262
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.