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ALFAAESAR-ZINC02062711

 MMsINC code: MMs00022556
Type: Neutral
Formula: C15H16O4S
SMILES:   S(OCC(O)c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H16O4S/c1-12-7-9-14(10-8-12)20(17,18)19-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.355 g/mol  logS: -3.81941  SlogP: 2.52942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829318  Sterimol/B1: 2.74055  Sterimol/B2: 3.41719  Sterimol/B3: 3.66714
  Sterimol/B4: 7.58562  Sterimol/L: 14.3827 
 
 Surface and Volume Properties
  Accessible surface: 522.269  Positive charged surface: 261.772  Negative charged surface: 260.497  Volume: 266.25
  Hydrophobic surface: 410.291  Hydrophilic surface: 111.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.