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ENAMINE-ZINC02853361

 MMsINC code: MMs01287993
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCOC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H20N2O4S/c1-18(12-16(19)17-9-10-22-2)23(20,21)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.49153  SlogP: 1.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474378  Sterimol/B1: 2.37743  Sterimol/B2: 2.74559  Sterimol/B3: 5.11996
  Sterimol/B4: 7.04465  Sterimol/L: 18.671 
 
 Surface and Volume Properties
  Accessible surface: 597.332  Positive charged surface: 398.52  Negative charged surface: 187.855  Volume: 311.25
  Hydrophobic surface: 497.303  Hydrophilic surface: 100.029
 
 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.