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ENAMINE-ZINC05614218

MMsINC code: MMs01627794

Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H28N2O3S/c1-15-6-7-17(3)20(14-15)22(25)23-8-10-24(11-9-23)28(26,27)21-18(4)12-16(2)13-19(21)5/h6-7,12-14H,8-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.02446  SlogP: 3.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153479  Sterimol/B1: 2.77594  Sterimol/B2: 3.54131  Sterimol/B3: 5.75973
  Sterimol/B4: 7.03681  Sterimol/L: 17.0192 
 
 Surface and Volume Properties
  Accessible surface: 646.948  Positive charged surface: 398.367  Negative charged surface: 248.581  Volume: 386.375
  Hydrophobic surface: 580.027  Hydrophilic surface: 66.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.