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PUBCHEM-ZINC05331553

 MMsINC code: MMs03241803
Type: Neutral
Formula: C26H19NS
SMILES:   S(\C(\n1c2c(c3c1cccc3)cccc2)=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H19NS/c1-3-11-20(12-4-1)19-26(28-21-13-5-2-6-14-21)27-24-17-9-7-15-22(24)23-16-8-10-18-25(23)27/h1-19H/b26-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.511 g/mol  logS: -8.62644  SlogP: 7.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343811  Sterimol/B1: 4.18357  Sterimol/B2: 4.93333  Sterimol/B3: 6.00324
  Sterimol/B4: 7.31566  Sterimol/L: 14.6228 
 
 Surface and Volume Properties
  Accessible surface: 626.242  Positive charged surface: 325.601  Negative charged surface: 290.126  Volume: 379.625
  Hydrophobic surface: 613.188  Hydrophilic surface: 13.054
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.