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NIH-ZINC04278416

 MMsINC code: MMs02533797
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c(NC(=O)CCCC(O)=O)c(cc1C)C(OC)=O
InChI:   InChI=1/C12H15NO5S/c1-7-6-8(12(17)18-2)11(19-7)13-9(14)4-3-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -2.20855  SlogP: 2.03652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145703  Sterimol/B1: 2.26082  Sterimol/B2: 2.37672  Sterimol/B3: 2.51214
  Sterimol/B4: 8.76195  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 520.528  Positive charged surface: 342.333  Negative charged surface: 178.195  Volume: 253
  Hydrophobic surface: 354.341  Hydrophilic surface: 166.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02533798
NIH-ZINC04278416