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PUBCHEM-ZINC06416040

 MMsINC code: MMs03717114
Type: Neutral
Formula: C13H20N2O5S
SMILES:   S(=O)(=O)(NC(C(=O)NCCCO)C)c1ccc(OC)cc1
InChI:   InChI=1/C13H20N2O5S/c1-10(13(17)14-8-3-9-16)15-21(18,19)12-6-4-11(20-2)5-7-12/h4-7,10,15-16H,3,8-9H2,1-2H3,(H,14,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.378 g/mol  logS: -1.77225  SlogP: -0.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450197  Sterimol/B1: 2.47636  Sterimol/B2: 4.63658  Sterimol/B3: 4.97736
  Sterimol/B4: 5.65578  Sterimol/L: 17.4971 
 
 Surface and Volume Properties
  Accessible surface: 559.967  Positive charged surface: 373.944  Negative charged surface: 186.023  Volume: 283.625
  Hydrophobic surface: 358.435  Hydrophilic surface: 201.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.