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PUBCHEM-ZINC06504116

 MMsINC code: MMs03773228
Type: Neutral
Formula: C16H14S
SMILES:   s1c2c(cc(cc2)C)c(-c2ccccc2)c1C
InChI:   InChI=1/C16H14S/c1-11-8-9-15-14(10-11)16(12(2)17-15)13-6-4-3-5-7-13/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -6.099  SlogP: 5.18514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901051  Sterimol/B1: 2.32897  Sterimol/B2: 3.14442  Sterimol/B3: 3.64028
  Sterimol/B4: 7.41511  Sterimol/L: 11.9897 
 
 Surface and Volume Properties
  Accessible surface: 466.295  Positive charged surface: 245.754  Negative charged surface: 215.798  Volume: 245.25
  Hydrophobic surface: 466.295  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.