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PUBCHEM-ZINC02010941

 MMsINC code: MMs02849088
Type: Neutral
Formula: C13H10S
SMILES:   s1c2c(c3c1cccc3)cccc2C
InChI:   InChI=1/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -4.89246  SlogP: 4.36292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815109  Sterimol/B1: 2.19428  Sterimol/B2: 2.51259  Sterimol/B3: 2.569
  Sterimol/B4: 6.07167  Sterimol/L: 12.05 
 
 Surface and Volume Properties
  Accessible surface: 390.516  Positive charged surface: 193.985  Negative charged surface: 186.143  Volume: 196.875
  Hydrophobic surface: 390.516  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.