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CHEMDIV-ZINC04990977

MMsINC code: MMs00976952

Type: Neutral
Formula: C22H27NO4S
SMILES:   S1(=O)(=O)CC(N(C(=O)c2ccccc2OC)Cc2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C22H27NO4S/c1-16(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)15-19)22(24)20-6-4-5-7-21(20)27-3/h4-11,16,19H,12-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=265.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -5.20944  SlogP: 3.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823792  Sterimol/B1: 3.55857  Sterimol/B2: 4.45984  Sterimol/B3: 6.07099
  Sterimol/B4: 6.74891  Sterimol/L: 17.1376 
 
 Surface and Volume Properties
  Accessible surface: 642.578  Positive charged surface: 410.781  Negative charged surface: 231.797  Volume: 379.75
  Hydrophobic surface: 506.83  Hydrophilic surface: 135.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.