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ENAMINE-ZINC03308332

MMsINC code: MMs01362457

Type: Neutral
Formula: C11H13NO5S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C11H13NO5S/c1-8(13)9-3-2-4-10(7-9)18(16,17)12-6-5-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -1.41289  SlogP: 0.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985996  Sterimol/B1: 2.44682  Sterimol/B2: 3.41086  Sterimol/B3: 4.24114
  Sterimol/B4: 7.3071  Sterimol/L: 13.4737 
 
 Surface and Volume Properties
  Accessible surface: 471.514  Positive charged surface: 247.676  Negative charged surface: 223.838  Volume: 229.75
  Hydrophobic surface: 249.755  Hydrophilic surface: 221.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01362458
ENAMINE-ZINC03308332