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PUBCHEM-ZINC04809477

 MMsINC code: MMs03173973
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)NCC1OCCC1
InChI:   InChI=1/C19H22N2O4S/c1-14-9-10-15(19(22)20-13-17-8-5-11-25-17)12-18(14)26(23,24)21-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17,21H,5,8,11,13H2,1H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.04834  SlogP: 2.70462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100895  Sterimol/B1: 2.49417  Sterimol/B2: 3.42646  Sterimol/B3: 5.33439
  Sterimol/B4: 8.77032  Sterimol/L: 16.375 
 
 Surface and Volume Properties
  Accessible surface: 622.668  Positive charged surface: 387.856  Negative charged surface: 234.812  Volume: 345.125
  Hydrophobic surface: 498.938  Hydrophilic surface: 123.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.