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NCID-ZINC04958396

 MMsINC code: MMs02418599
Type: Neutral
Formula: C26H22S2
SMILES:   S(SCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H22S2/c1-5-13-22(14-6-1)21-27-28-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.594 g/mol  logS: -8.75782  SlogP: 8.138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32443  Sterimol/B1: 3.41529  Sterimol/B2: 5.48139  Sterimol/B3: 6.05618
  Sterimol/B4: 7.19501  Sterimol/L: 14.5239 
 
 Surface and Volume Properties
  Accessible surface: 629.222  Positive charged surface: 339.165  Negative charged surface: 290.057  Volume: 396.375
  Hydrophobic surface: 591.169  Hydrophilic surface: 38.053
 
 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.