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ENAMINE-ZINC04735830

 MMsINC code: MMs01551358
Type: Neutral
Formula: C22H23NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1C)CC(CC3=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO4S/c1-13-5-7-15(8-6-13)28(25,26)23-17-10-16-19(9-14(17)2)27-20-12-22(3,4)11-18(24)21(16)20/h5-10,23H,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=78.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -6.88227  SlogP: 5.00551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141309  Sterimol/B1: 2.32977  Sterimol/B2: 2.79248  Sterimol/B3: 6.11301
  Sterimol/B4: 9.55031  Sterimol/L: 15.3356 
 
 Surface and Volume Properties
  Accessible surface: 624.752  Positive charged surface: 354.007  Negative charged surface: 268.011  Volume: 365.875
  Hydrophobic surface: 473.811  Hydrophilic surface: 150.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.