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ENAMINE-ZINC03553623

 MMsINC code: MMs01505085
Type: Neutral
Formula: C23H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C23H28N2O4S/c1-3-18(2)21-6-4-5-7-22(21)24-23(26)13-10-19-8-11-20(12-9-19)30(27,28)25-14-16-29-17-15-25/h4-13,18H,3,14-17H2,1-2H3,(H,24,26)/b13-10+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.553 g/mol  logS: -5.77186  SlogP: 3.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351684  Sterimol/B1: 2.19181  Sterimol/B2: 3.22106  Sterimol/B3: 4.36353
  Sterimol/B4: 8.90386  Sterimol/L: 20.235 
 
 Surface and Volume Properties
  Accessible surface: 729.841  Positive charged surface: 456.262  Negative charged surface: 273.58  Volume: 410.375
  Hydrophobic surface: 587.299  Hydrophilic surface: 142.542
 
 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.