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ENAMINE-ZINC03217870

 MMsINC code: MMs01311400
Type: Tautomer
Formula: C19H26N2O3S
SMILES:   s1cccc1COCC(O)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C19H26N2O3S/c1-23-19-7-3-2-6-18(19)21-10-8-20(9-11-21)13-16(22)14-24-15-17-5-4-12-25-17/h2-7,12,16,22H,8-11,13-15H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -2.92407  SlogP: 2.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712054  Sterimol/B1: 2.39902  Sterimol/B2: 2.42835  Sterimol/B3: 6.06296
  Sterimol/B4: 6.24609  Sterimol/L: 19.5753 
 
 Surface and Volume Properties
  Accessible surface: 670.727  Positive charged surface: 469.071  Negative charged surface: 201.655  Volume: 353.875
  Hydrophobic surface: 599.805  Hydrophilic surface: 70.922
 
 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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Parent related molecule:


MMs01311399
ENAMINE-ZINC03217870