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ENAMINE-ZINC03364447

 MMsINC code: MMs01397737
Type: Neutral
Formula: C23H27NO5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)c1cc(ccc1C)C)=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H27NO5S/c1-16(2)22(24-30(27,28)13-12-19-8-6-5-7-9-19)23(26)29-15-21(25)20-14-17(3)10-11-18(20)4/h5-14,16,22,24H,15H2,1-4H3/b13-12+/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=93.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.537 g/mol  logS: -5.62548  SlogP: 3.64424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643452  Sterimol/B1: 2.73192  Sterimol/B2: 3.06632  Sterimol/B3: 5.90217
  Sterimol/B4: 7.50307  Sterimol/L: 21.2559 
 
 Surface and Volume Properties
  Accessible surface: 724.613  Positive charged surface: 404.899  Negative charged surface: 319.715  Volume: 407.75
  Hydrophobic surface: 570.765  Hydrophilic surface: 153.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.