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PUBCHEM-ZINC00214284

 MMsINC code: MMs02640437
Type: Neutral
Formula: C17H16OS2
SMILES:   s1cccc1\C=C/1\CC(C\C(=C/c2sccc2)\C\1=O)C
InChI:   InChI=1/C17H16OS2/c1-12-8-13(10-15-4-2-6-19-15)17(18)14(9-12)11-16-5-3-7-20-16/h2-7,10-12H,8-9H2,1H3/b13-10-,14-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -5.04497  SlogP: 5.2756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486175  Sterimol/B1: 2.30423  Sterimol/B2: 3.1582  Sterimol/B3: 3.60377
  Sterimol/B4: 8.53882  Sterimol/L: 14.9651 
 
 Surface and Volume Properties
  Accessible surface: 517.68  Positive charged surface: 272.278  Negative charged surface: 245.402  Volume: 283.625
  Hydrophobic surface: 486.641  Hydrophilic surface: 31.039
 
 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.