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PUBCHEM-ZINC02010661

 MMsINC code: MMs02848827
Type: Neutral
Formula: C18H14S
SMILES:   s1c2c(c3c1cccc3)c(c1c(cccc1)c2C)C
InChI:   InChI=1/C18H14S/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-18/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.376 g/mol  logS: -7.24426  SlogP: 5.82454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990303  Sterimol/B1: 2.18109  Sterimol/B2: 2.50194  Sterimol/B3: 2.5166
  Sterimol/B4: 7.54541  Sterimol/L: 14.3879 
 
 Surface and Volume Properties
  Accessible surface: 460.369  Positive charged surface: 225.781  Negative charged surface: 214.276  Volume: 259.375
  Hydrophobic surface: 460.369  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.