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ENAMINE-ZINC03317267

 MMsINC code: MMs01367771
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)N1CCOCC1)=O
InChI:   InChI=1/C17H24N2O6S/c1-3-19(4-2)26(22,23)15-7-5-14(6-8-15)17(21)25-13-16(20)18-9-11-24-12-10-18/h5-8H,3-4,9-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -2.69265  SlogP: 0.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412008  Sterimol/B1: 2.56961  Sterimol/B2: 2.7096  Sterimol/B3: 5.14584
  Sterimol/B4: 6.81219  Sterimol/L: 19.2545 
 
 Surface and Volume Properties
  Accessible surface: 636.529  Positive charged surface: 430.882  Negative charged surface: 205.646  Volume: 347.5
  Hydrophobic surface: 455.597  Hydrophilic surface: 180.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.