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PUBCHEM-ZINC02018369

 MMsINC code: MMs02854035
Type: Neutral
Formula: C13H10S
SMILES:   s1c2cc(ccc2c2c1cccc2)C
InChI:   InChI=1/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -5.20591  SlogP: 4.36292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00675419  Sterimol/B1: 2.18446  Sterimol/B2: 2.512  Sterimol/B3: 4.00237
  Sterimol/B4: 4.30547  Sterimol/L: 13.0113 
 
 Surface and Volume Properties
  Accessible surface: 397.479  Positive charged surface: 192.995  Negative charged surface: 193.837  Volume: 198.25
  Hydrophobic surface: 397.479  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.