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PUBCHEM-ZINC03625897

 MMsINC code: MMs03025820
Type: Neutral
Formula: C11H14OS2
SMILES:   S(SC(=O)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C11H14OS2/c1-11(2,3)10(12)14-13-9-7-5-4-6-8-9/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -4.51006  SlogP: 3.9996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0982834  Sterimol/B1: 2.04293  Sterimol/B2: 3.70511  Sterimol/B3: 4.58974
  Sterimol/B4: 5.15915  Sterimol/L: 12.9617 
 
 Surface and Volume Properties
  Accessible surface: 427.793  Positive charged surface: 217.347  Negative charged surface: 210.446  Volume: 219.75
  Hydrophobic surface: 357.329  Hydrophilic surface: 70.464
 
 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.