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IBS-ZINC00495363

 MMsINC code: MMs01739723
Type: Neutral
Formula: C17H16OS2
SMILES:   s1cccc1\C=C/1\CCCC\C(=C/c2sccc2)\C\1=O
InChI:   InChI=1/C17H16OS2/c18-17-13(11-15-7-3-9-19-15)5-1-2-6-14(17)12-16-8-4-10-20-16/h3-4,7-12H,1-2,5-6H2/b13-11-,14-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -5.04497  SlogP: 5.4197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161182  Sterimol/B1: 2.09742  Sterimol/B2: 3.38809  Sterimol/B3: 4.36843
  Sterimol/B4: 8.09401  Sterimol/L: 11.9099 
 
 Surface and Volume Properties
  Accessible surface: 492.65  Positive charged surface: 276.463  Negative charged surface: 216.187  Volume: 282.75
  Hydrophobic surface: 492.65  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.