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ENAMINE-ZINC05868065

 MMsINC code: MMs01643913
Type: Neutral
Formula: C22H29NO4S
SMILES:   S1(=O)(=O)CC(NCC(O)COc2ccc(cc2)C(C)(C)c2ccccc2)CC1
InChI:   InChI=1/C22H29NO4S/c1-22(2,17-6-4-3-5-7-17)18-8-10-21(11-9-18)27-15-20(24)14-23-19-12-13-28(25,26)16-19/h3-11,19-20,23-24H,12-16H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -4.60826  SlogP: 2.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536541  Sterimol/B1: 2.98094  Sterimol/B2: 4.01039  Sterimol/B3: 4.23921
  Sterimol/B4: 7.43875  Sterimol/L: 19.3931 
 
 Surface and Volume Properties
  Accessible surface: 697.468  Positive charged surface: 431.946  Negative charged surface: 265.522  Volume: 390.625
  Hydrophobic surface: 529.645  Hydrophilic surface: 167.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.