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PUBCHEM-ZINC00026267

 MMsINC code: MMs02626999
Type: Neutral
Formula: C19H24N2O2S
SMILES:   S(C=1N(CC2CC2)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-11(2)16-17(22)20-19(23)21(10-14-5-6-14)18(16)24-15-8-12(3)7-13(4)9-15/h7-9,11,14H,5-6,10H2,1-4H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -6.1015  SlogP: 4.22494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316924  Sterimol/B1: 2.01014  Sterimol/B2: 4.06606  Sterimol/B3: 6.77109
  Sterimol/B4: 8.22793  Sterimol/L: 13.3925 
 
 Surface and Volume Properties
  Accessible surface: 589.628  Positive charged surface: 372.251  Negative charged surface: 217.376  Volume: 339.625
  Hydrophobic surface: 404.758  Hydrophilic surface: 184.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.