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ENAMINE-ZINC03426566

 MMsINC code: MMs01434853
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC(=O)c1ccccc1)=O
InChI:   InChI=1/C21H24N2O6S/c1-4-23(5-2)30(27,28)18-13-17(12-11-15(18)3)21(26)29-14-19(24)22-20(25)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=84.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.82284  SlogP: 2.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330323  Sterimol/B1: 2.52475  Sterimol/B2: 3.1678  Sterimol/B3: 6.00123
  Sterimol/B4: 7.57595  Sterimol/L: 20.2441 
 
 Surface and Volume Properties
  Accessible surface: 709.054  Positive charged surface: 410.107  Negative charged surface: 298.947  Volume: 394.375
  Hydrophobic surface: 514.026  Hydrophilic surface: 195.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.