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PUBCHEM-ZINC06424974

 MMsINC code: MMs03724575
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S(C=1N(COC2CCCCC2)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C19H24N2O3S/c1-2-16-17(22)20-19(23)21(13-24-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -5.32901  SlogP: 4.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299711  Sterimol/B1: 2.50955  Sterimol/B2: 2.74589  Sterimol/B3: 7.58974
  Sterimol/B4: 9.20217  Sterimol/L: 12.912 
 
 Surface and Volume Properties
  Accessible surface: 577.599  Positive charged surface: 367.348  Negative charged surface: 210.25  Volume: 342.375
  Hydrophobic surface: 434.023  Hydrophilic surface: 143.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.