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PUBCHEM-ZINC05973731

 MMsINC code: MMs03469334
Type: Neutral
Formula: C19H26N2O3S
SMILES:   S(C=1N(OCCCC)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C19H26N2O3S/c1-6-7-8-24-21-18(16(12(2)3)17(22)20-19(21)23)25-15-10-13(4)9-14(5)11-15/h9-12H,6-8H2,1-5H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -6.77155  SlogP: 4.54664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257721  Sterimol/B1: 2.89383  Sterimol/B2: 3.69369  Sterimol/B3: 5.32872
  Sterimol/B4: 9.30823  Sterimol/L: 14.2959 
 
 Surface and Volume Properties
  Accessible surface: 633.483  Positive charged surface: 408.18  Negative charged surface: 225.303  Volume: 355.125
  Hydrophobic surface: 452.963  Hydrophilic surface: 180.52
 
 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.