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IFLAB-ZINC04569173

 MMsINC code: MMs02059641
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C22H28N2O3S/c1-22(2,3)18-13-11-17(12-14-18)21(25)23-16-19-8-7-15-24(19)28(26,27)20-9-5-4-6-10-20/h4-6,9-14,19H,7-8,15-16H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.81087  SlogP: 3.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671055  Sterimol/B1: 3.78675  Sterimol/B2: 4.08559  Sterimol/B3: 4.4817
  Sterimol/B4: 6.23924  Sterimol/L: 19.8016 
 
 Surface and Volume Properties
  Accessible surface: 681.978  Positive charged surface: 411.95  Negative charged surface: 270.028  Volume: 391.875
  Hydrophobic surface: 542.583  Hydrophilic surface: 139.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.