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PUBCHEM-ZINC06071406

 MMsINC code: MMs03524243
Type: Neutral
Formula: C17H12S
SMILES:   s1c2c3c(cc(cc3)C)ccc2c2c1cccc2
InChI:   InChI=1/C17H12S/c1-11-6-8-13-12(10-11)7-9-15-14-4-2-3-5-16(14)18-17(13)15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.349 g/mol  logS: -7.08379  SlogP: 5.51612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00392287  Sterimol/B1: 2.18476  Sterimol/B2: 2.51204  Sterimol/B3: 4.18689
  Sterimol/B4: 4.47674  Sterimol/L: 15.0036 
 
 Surface and Volume Properties
  Accessible surface: 459.044  Positive charged surface: 220.165  Negative charged surface: 217.891  Volume: 243.875
  Hydrophobic surface: 459.044  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.