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PUBCHEM-ZINC02034312

 MMsINC code: MMs02860569
Type: Neutral
Formula: C14H8S
SMILES:   s1c2c3c4c(ccc3ccc2)cccc14
InChI:   InChI=1/C14H8S/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.284 g/mol  logS: -6.06137  SlogP: 4.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.78626e-07  Sterimol/B1: 2.18253  Sterimol/B2: 2.18747  Sterimol/B3: 4.48095
  Sterimol/B4: 4.99267  Sterimol/L: 12.0298 
 
 Surface and Volume Properties
  Accessible surface: 385.364  Positive charged surface: 171.292  Negative charged surface: 191.929  Volume: 199.125
  Hydrophobic surface: 385.364  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.