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PUBCHEM-ZINC05575317

 MMsINC code: MMs03311415
Type: Neutral
Formula: C12H17NO5S
SMILES:   S(=O)(=O)(NC(C(OCC)=O)CO)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO5S/c1-3-18-12(15)11(8-14)13-19(16,17)10-6-4-9(2)5-7-10/h4-7,11,13-14H,3,8H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -2.22962  SlogP: 0.19732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859379  Sterimol/B1: 2.73276  Sterimol/B2: 3.63604  Sterimol/B3: 4.21179
  Sterimol/B4: 6.77088  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 511.96  Positive charged surface: 312.249  Negative charged surface: 199.711  Volume: 254
  Hydrophobic surface: 329.98  Hydrophilic surface: 181.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.