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PUBCHEM-ZINC06069450

 MMsINC code: MMs03522348
Type: Neutral
Formula: C17H12S
SMILES:   s1c2c(c3c1cccc3)c(c1c(c2)cccc1)C
InChI:   InChI=1/C17H12S/c1-11-13-7-3-2-6-12(13)10-16-17(11)14-8-4-5-9-15(14)18-16/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.349 g/mol  logS: -7.08379  SlogP: 5.51612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00515381  Sterimol/B1: 2.10098  Sterimol/B2: 2.17792  Sterimol/B3: 2.50182
  Sterimol/B4: 6.96536  Sterimol/L: 14.398 
 
 Surface and Volume Properties
  Accessible surface: 439.898  Positive charged surface: 203.552  Negative charged surface: 216.033  Volume: 242.25
  Hydrophobic surface: 439.898  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.