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CHEMDIV-ZINC00171219

 MMsINC code: MMs00835349
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C16H18N2O4S/c1-2-22-16(19)18-14-8-10-15(11-9-14)23(20,21)17-12-13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -3.59688  SlogP: 2.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608799  Sterimol/B1: 2.51977  Sterimol/B2: 3.65181  Sterimol/B3: 4.07687
  Sterimol/B4: 6.94824  Sterimol/L: 19.1927 
 
 Surface and Volume Properties
  Accessible surface: 599.335  Positive charged surface: 347.732  Negative charged surface: 251.603  Volume: 305
  Hydrophobic surface: 429.891  Hydrophilic surface: 169.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.