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PUBCHEM-ZINC06206212

 MMsINC code: MMs03613952
Type: Neutral
Formula: C12H15NO3S
SMILES:   S(CC(=O)Nc1ccccc1)CC(OCC)=O
InChI:   InChI=1/C12H15NO3S/c1-2-16-12(15)9-17-8-11(14)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -3.31423  SlogP: 1.9214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141059  Sterimol/B1: 2.67939  Sterimol/B2: 2.90911  Sterimol/B3: 3.58298
  Sterimol/B4: 4.18161  Sterimol/L: 18.6531 
 
 Surface and Volume Properties
  Accessible surface: 509.622  Positive charged surface: 324.201  Negative charged surface: 185.421  Volume: 238
  Hydrophobic surface: 374.262  Hydrophilic surface: 135.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.