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APOLLO-ZINC00162455

 MMsINC code: MMs00046674
Type: Neutral
Formula: C10H12O4S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccccc1
InChI:   InChI=1/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.26095  SlogP: 1.0234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672424  Sterimol/B1: 2.10632  Sterimol/B2: 3.61635  Sterimol/B3: 3.62303
  Sterimol/B4: 4.67925  Sterimol/L: 15.0055 
 
 Surface and Volume Properties
  Accessible surface: 437.707  Positive charged surface: 247.585  Negative charged surface: 190.121  Volume: 203.625
  Hydrophobic surface: 322.989  Hydrophilic surface: 114.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.