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ALFAAESAR-ZINC01401977

MMsINC code: MMs00021228

Type: Neutral
Formula: C10H12O4S
SMILES:   S(=O)(=O)(CC(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C10H12O4S/c1-8-3-5-9(6-4-8)15(12,13)7-10(11)14-2/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.40766  SlogP: 0.94172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576455  Sterimol/B1: 2.38126  Sterimol/B2: 3.61636  Sterimol/B3: 3.61967
  Sterimol/B4: 4.30679  Sterimol/L: 14.7417 
 
 Surface and Volume Properties
  Accessible surface: 433.168  Positive charged surface: 259.465  Negative charged surface: 173.704  Volume: 201.375
  Hydrophobic surface: 337.421  Hydrophilic surface: 95.747
 
 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.