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ENAMINE-ZINC03323568

 MMsINC code: MMs01371656
Type: Tautomer
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N1CCc2c1cccc2)C)\C=C\c1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/b18-12+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -3.9633  SlogP: 2.58247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130089  Sterimol/B1: 2.47849  Sterimol/B2: 5.36776  Sterimol/B3: 6.0562
  Sterimol/B4: 6.51416  Sterimol/L: 17.7874 
 
 Surface and Volume Properties
  Accessible surface: 696.32  Positive charged surface: 423.68  Negative charged surface: 272.64  Volume: 404.75
  Hydrophobic surface: 596.72  Hydrophilic surface: 99.6
 
 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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Parent related molecule:


MMs01371655
ENAMINE-ZINC03323568