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ENAMINE-ZINC03417435

 MMsINC code: MMs01429764
Type: Neutral
Formula: C17H24N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC(C)(C)C)=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C17H24N2O5S/c1-13-5-7-14(8-6-13)9-10-25(22,23)18-11-16(21)24-12-15(20)19-17(2,3)4/h5-10,18H,11-12H2,1-4H3,(H,19,20)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -3.47576  SlogP: 1.34302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028855  Sterimol/B1: 2.37405  Sterimol/B2: 3.20112  Sterimol/B3: 4.03065
  Sterimol/B4: 8.91598  Sterimol/L: 20.2984 
 
 Surface and Volume Properties
  Accessible surface: 672.515  Positive charged surface: 396.35  Negative charged surface: 276.166  Volume: 345.625
  Hydrophobic surface: 452.261  Hydrophilic surface: 220.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.