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PUBCHEM-ZINC02583676

 MMsINC code: MMs02904446
Type: Neutral
Formula: C14H10S
SMILES:   s1c2c(cc1-c1ccccc1)cccc2
InChI:   InChI=1/C14H10S/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -5.28049  SlogP: 4.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72935e-07  Sterimol/B1: 2.17836  Sterimol/B2: 2.19164  Sterimol/B3: 3.81144
  Sterimol/B4: 4.0457  Sterimol/L: 14.105 
 
 Surface and Volume Properties
  Accessible surface: 418.905  Positive charged surface: 193.425  Negative charged surface: 219.591  Volume: 209.875
  Hydrophobic surface: 418.905  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.