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PUBCHEM-ZINC05311224

 MMsINC code: MMs03237267
Type: Neutral
Formula: C24H22S
SMILES:   s1c2c(cc1C)c(cc(-c1ccccc1)c2CCC)-c1ccccc1
InChI:   InChI=1/C24H22S/c1-3-10-20-21(18-11-6-4-7-12-18)16-22(19-13-8-5-9-14-19)23-15-17(2)25-24(20)23/h4-9,11-16H,3,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.506 g/mol  logS: -9.24237  SlogP: 7.49619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840135  Sterimol/B1: 2.50719  Sterimol/B2: 4.16169  Sterimol/B3: 4.37546
  Sterimol/B4: 7.85765  Sterimol/L: 14.5838 
 
 Surface and Volume Properties
  Accessible surface: 612.934  Positive charged surface: 348.643  Negative charged surface: 254.043  Volume: 355.25
  Hydrophobic surface: 590.187  Hydrophilic surface: 22.747
 
 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.