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PUBCHEM-ZINC02137133

 MMsINC code: MMs02875762
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=O)\C=C\C(OCC)=O)cc1
InChI:   InChI=1/C18H22N2O5S/c1-4-13-20(14-5-2)26(23,24)16-9-7-15(8-10-16)19-17(21)11-12-18(22)25-6-3/h4-5,7-12H,1-2,6,13-14H2,3H3,(H,19,21)/b12-11+

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Potential Energy
Epot(MMFF94)=37.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -3.73419  SlogP: 2.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354783  Sterimol/B1: 3.98063  Sterimol/B2: 4.01899  Sterimol/B3: 4.37302
  Sterimol/B4: 4.93889  Sterimol/L: 22.757 
 
 Surface and Volume Properties
  Accessible surface: 673.912  Positive charged surface: 383.859  Negative charged surface: 290.053  Volume: 357.625
  Hydrophobic surface: 403.722  Hydrophilic surface: 270.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.