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NCID-ZINC01681290

 MMsINC code: MMs02315242
Type: Neutral
Formula: C13H15NO5S
SMILES:   S1(=O)(=O)N(C(CC)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C13H15NO5S/c1-3-10(13(16)19-4-2)14-12(15)9-7-5-6-8-11(9)20(14,17)18/h5-8,10H,3-4H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.09083  SlogP: 1.1728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111609  Sterimol/B1: 2.13874  Sterimol/B2: 3.04394  Sterimol/B3: 5.14512
  Sterimol/B4: 6.65956  Sterimol/L: 15.206 
 
 Surface and Volume Properties
  Accessible surface: 501.554  Positive charged surface: 287.349  Negative charged surface: 214.204  Volume: 256.5
  Hydrophobic surface: 354.333  Hydrophilic surface: 147.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.