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ENAMINE-ZINC06640825

 MMsINC code: MMs01689043
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S1\C(=N/CCc2ccccc2)\N(CC1C)C(=O)Cc1cc2OCCOc2cc1
InChI:   InChI=1/C22H24N2O3S/c1-16-15-24(22(28-16)23-10-9-17-5-3-2-4-6-17)21(25)14-18-7-8-19-20(13-18)27-12-11-26-19/h2-8,13,16H,9-12,14-15H2,1H3/b23-22+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.57143  SlogP: 3.56284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737692  Sterimol/B1: 2.50433  Sterimol/B2: 3.41962  Sterimol/B3: 3.91923
  Sterimol/B4: 10.2329  Sterimol/L: 17.0497 
 
 Surface and Volume Properties
  Accessible surface: 676.53  Positive charged surface: 436.661  Negative charged surface: 239.869  Volume: 379.875
  Hydrophobic surface: 565.492  Hydrophilic surface: 111.038
 
 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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Ions/Tautomers related molecules: no related molecules available.