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PUBCHEM-ZINC01234044

 MMsINC code: MMs02790920
Type: Neutral
Formula: C22H37NO4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(OC)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C22H37NO4S/c1-10-16(8)20(22(24)27-9)23-28(25,26)21-18(14(4)5)11-17(13(2)3)12-19(21)15(6)7/h11-16,20,23H,10H2,1-9H3/t16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=113.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.607 g/mol  logS: -6.76318  SlogP: 4.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304502  Sterimol/B1: 4.28758  Sterimol/B2: 4.8547  Sterimol/B3: 5.61896
  Sterimol/B4: 7.39736  Sterimol/L: 15.5327 
 
 Surface and Volume Properties
  Accessible surface: 648.348  Positive charged surface: 452.725  Negative charged surface: 195.623  Volume: 416.875
  Hydrophobic surface: 451.199  Hydrophilic surface: 197.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.