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PUBCHEM-ZINC03073364

 MMsINC code: MMs02989520
Type: Neutral
Formula: C14H10S
SMILES:   s1cc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C14H10S/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -5.31169  SlogP: 4.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571126  Sterimol/B1: 2.76979  Sterimol/B2: 2.97995  Sterimol/B3: 3.39342
  Sterimol/B4: 5.64221  Sterimol/L: 12.5612 
 
 Surface and Volume Properties
  Accessible surface: 412.982  Positive charged surface: 190.697  Negative charged surface: 217.955  Volume: 209.75
  Hydrophobic surface: 412.982  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.