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PUBCHEM-ZINC06816458

 MMsINC code: MMs03866923
Type: Neutral
Formula: C15H12S
SMILES:   s1c2c(cc1-c1ccccc1C)cccc2
InChI:   InChI=1/C15H12S/c1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16-15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.327 g/mol  logS: -5.75441  SlogP: 4.87672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443873  Sterimol/B1: 2.28808  Sterimol/B2: 2.55624  Sterimol/B3: 3.77815
  Sterimol/B4: 6.1954  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 436.213  Positive charged surface: 221.497  Negative charged surface: 209.493  Volume: 226
  Hydrophobic surface: 436.213  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.