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ENAMINE-ZINC03323234

 MMsINC code: MMs01371417
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(O)cc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C20H26N2O3S/c1-14-13-15(2)17(4)20(16(14)3)26(24,25)22-11-9-21(10-12-22)18-5-7-19(23)8-6-18/h5-8,13,23H,9-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.07586  SlogP: 3.13678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519457  Sterimol/B1: 2.41629  Sterimol/B2: 2.42705  Sterimol/B3: 5.25071
  Sterimol/B4: 7.16703  Sterimol/L: 17.4848 
 
 Surface and Volume Properties
  Accessible surface: 599.475  Positive charged surface: 373.302  Negative charged surface: 226.173  Volume: 354.25
  Hydrophobic surface: 494.761  Hydrophilic surface: 104.714
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.