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PUBCHEM-ZINC05660232

 MMsINC code: MMs03338944
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1cccc1C(=O)CCNc1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C19H22N2O3S/c22-17(18-4-2-12-25-18)9-10-20-15-7-5-14(6-8-15)19(23)21-13-16-3-1-11-24-16/h2,4-8,12,16,20H,1,3,9-11,13H2,(H,21,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.81033  SlogP: 3.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103774  Sterimol/B1: 2.81138  Sterimol/B2: 2.96513  Sterimol/B3: 3.28375
  Sterimol/B4: 7.27549  Sterimol/L: 21.7921 
 
 Surface and Volume Properties
  Accessible surface: 656.881  Positive charged surface: 404.968  Negative charged surface: 251.913  Volume: 340.75
  Hydrophobic surface: 556.916  Hydrophilic surface: 99.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.