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PUBCHEM-ZINC04114243

 MMsINC code: MMs03092310
Type: Neutral
Formula: C12H14O2S
SMILES:   S(=O)(=O)(C1CCCC=C1)c1ccccc1
InChI:   InChI=1/C12H14O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.77914  SlogP: 2.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105912  Sterimol/B1: 2.61  Sterimol/B2: 3.56647  Sterimol/B3: 4.60203
  Sterimol/B4: 4.95379  Sterimol/L: 12.4459 
 
 Surface and Volume Properties
  Accessible surface: 411.961  Positive charged surface: 232.802  Negative charged surface: 179.159  Volume: 209
  Hydrophobic surface: 334.599  Hydrophilic surface: 77.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.