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ENAMINE-ZINC06175076

 MMsINC code: MMs01659333
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC(=O)NCc1occc1)=O)C
InChI:   InChI=1/C19H22N2O5S/c1-27-11-9-16(21-18(23)14-6-3-2-4-7-14)19(24)26-13-17(22)20-12-15-8-5-10-25-15/h2-8,10,16H,9,11-13H2,1H3,(H,20,22)(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.82487  SlogP: 2.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284148  Sterimol/B1: 2.40906  Sterimol/B2: 2.84774  Sterimol/B3: 3.91136
  Sterimol/B4: 10.0937  Sterimol/L: 20.7283 
 
 Surface and Volume Properties
  Accessible surface: 711.553  Positive charged surface: 398.933  Negative charged surface: 312.619  Volume: 362.875
  Hydrophobic surface: 542.273  Hydrophilic surface: 169.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.