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NCID-ZINC01758213

 MMsINC code: MMs02365842
Type: Neutral
Formula: C29H28S4
SMILES:   S(CC(CSc1ccccc1)(CSc1ccccc1)CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C29H28S4/c1-5-13-25(14-6-1)30-21-29(22-31-26-15-7-2-8-16-26,23-32-27-17-9-3-10-18-27)24-33-28-19-11-4-12-20-28/h1-20H,21-24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.807 g/mol  logS: -10.8044  SlogP: 9.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439617  Sterimol/B1: 2.88724  Sterimol/B2: 2.97829  Sterimol/B3: 8.6809
  Sterimol/B4: 11.0853  Sterimol/L: 13.9735 
 
 Surface and Volume Properties
  Accessible surface: 833.898  Positive charged surface: 420.922  Negative charged surface: 412.976  Volume: 491.375
  Hydrophobic surface: 768.529  Hydrophilic surface: 65.369
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.