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PUBCHEM-ZINC02027647

 MMsINC code: MMs02857944
Type: Neutral
Formula: C15H12OS2
SMILES:   s1c/2c(cc1C=O)CC\C\2=C\1/CCc2c/1scc2
InChI:   InChI=1/C15H12OS2/c16-8-11-7-10-2-4-13(15(10)18-11)12-3-1-9-5-6-17-14(9)12/h5-8H,1-4H2/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -3.55529  SlogP: 4.42524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200204  Sterimol/B1: 2.38003  Sterimol/B2: 2.38952  Sterimol/B3: 4.34465
  Sterimol/B4: 4.56304  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 474.251  Positive charged surface: 262.677  Negative charged surface: 211.574  Volume: 250.125
  Hydrophobic surface: 409.684  Hydrophilic surface: 64.567
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.