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NCID-ZINC01595573

 MMsINC code: MMs02249851
Type: Neutral
Formula: C12H14O2S
SMILES:   S(\C=C\C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H14O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -3.88815  SlogP: 3.16392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497688  Sterimol/B1: 3.19133  Sterimol/B2: 3.24593  Sterimol/B3: 3.88719
  Sterimol/B4: 4.33776  Sterimol/L: 16.7231 
 
 Surface and Volume Properties
  Accessible surface: 480.271  Positive charged surface: 276.869  Negative charged surface: 203.402  Volume: 223.75
  Hydrophobic surface: 376.718  Hydrophilic surface: 103.553
 
 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.