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PUBCHEM-ZINC06379939

 MMsINC code: MMs03693326
Type: Neutral
Formula: C19H26N2O3S
SMILES:   S1CC(=O)N(CCCCN2CCCC2)C1c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H26N2O3S/c1-24-19(23)16-8-6-15(7-9-16)18-21(17(22)14-25-18)13-5-4-12-20-10-2-3-11-20/h6-9,18H,2-5,10-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -3.68201  SlogP: 3.0187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891575  Sterimol/B1: 2.24278  Sterimol/B2: 2.7472  Sterimol/B3: 5.09026
  Sterimol/B4: 11.1211  Sterimol/L: 17.2808 
 
 Surface and Volume Properties
  Accessible surface: 656.261  Positive charged surface: 477.945  Negative charged surface: 178.316  Volume: 352.875
  Hydrophobic surface: 536.623  Hydrophilic surface: 119.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03693327
PUBCHEM-ZINC06379939