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ENAMINE-ZINC03486471

 MMsINC code: MMs01468709
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(CCC(NC(=O)c1occc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C22H22N2O4S/c1-29-15-13-19(24-22(26)20-8-5-14-27-20)21(25)23-16-9-11-18(12-10-16)28-17-6-3-2-4-7-17/h2-12,14,19H,13,15H2,1H3,(H,23,25)(H,24,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=106.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -6.25537  SlogP: 4.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400174  Sterimol/B1: 2.31745  Sterimol/B2: 3.3275  Sterimol/B3: 4.16085
  Sterimol/B4: 9.7621  Sterimol/L: 19.7034 
 
 Surface and Volume Properties
  Accessible surface: 724.49  Positive charged surface: 393.022  Negative charged surface: 331.468  Volume: 386.25
  Hydrophobic surface: 610.916  Hydrophilic surface: 113.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.