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ENAMINE-ZINC06085518

 MMsINC code: MMs01654669
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C20H22N2O4S/c1-15(23)16-8-7-9-17(14-16)21-20(24)19-12-5-6-13-22(19)27(25,26)18-10-3-2-4-11-18/h2-4,7-11,14,19H,5-6,12-13H2,1H3,(H,21,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.36129  SlogP: 3.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131953  Sterimol/B1: 3.22922  Sterimol/B2: 5.33196  Sterimol/B3: 5.69619
  Sterimol/B4: 5.97774  Sterimol/L: 15.0014 
 
 Surface and Volume Properties
  Accessible surface: 594.04  Positive charged surface: 355.67  Negative charged surface: 238.37  Volume: 354.125
  Hydrophobic surface: 495.635  Hydrophilic surface: 98.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.