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PUBCHEM-ZINC02003727

 MMsINC code: MMs02845005
Type: Neutral
Formula: C14H12S
SMILES:   s1c2c(c3cc(ccc13)C)c(ccc2)C
InChI:   InChI=1/C14H12S/c1-9-6-7-12-11(8-9)14-10(2)4-3-5-13(14)15-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -5.67983  SlogP: 4.67134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150131  Sterimol/B1: 2.18572  Sterimol/B2: 2.51314  Sterimol/B3: 3.31695
  Sterimol/B4: 6.22982  Sterimol/L: 12.5819 
 
 Surface and Volume Properties
  Accessible surface: 414.832  Positive charged surface: 210.319  Negative charged surface: 193.992  Volume: 213.5
  Hydrophobic surface: 414.832  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.