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PUBCHEM-ZINC04831701

 MMsINC code: MMs03177388
Type: Neutral
Formula: C26H22S
SMILES:   s1c2c3c4c1ccc(\C=C/c1c(C)c(c(\C=C/c(c3)cc2)c(C)c1C)C)c4
InChI:   InChI=1/C26H22S/c1-15-16(2)22-10-6-20-8-12-26-24(14-20)23-13-19(7-11-25(23)27-26)5-9-21(15)17(3)18(22)4/h5-14H,1-4H3/b9-5-,10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.528 g/mol  logS: -9.47673  SlogP: 7.94238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392304  Sterimol/B1: 2.4021  Sterimol/B2: 2.5234  Sterimol/B3: 6.73619
  Sterimol/B4: 9.69505  Sterimol/L: 12.2343 
 
 Surface and Volume Properties
  Accessible surface: 550.997  Positive charged surface: 318.795  Negative charged surface: 225.009  Volume: 370
  Hydrophobic surface: 550.997  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: 1
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Ions/Tautomers related molecules: no related molecules available.